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    2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine

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    2D Structure
    Also known as: Clotiapine, 2058-52-8, Entumin, Etumine, Hf 2159, Clothiapine [usan]
    Molecular Formula
    C18H18ClN3S
    Molecular Weight
    343.9  g/mol
    InChI Key
    KAAZGXDPUNNEFN-UHFFFAOYSA-N
    FDA UNII
    Z05HCY0X1T
    Clothiapine has been approved in European countries and is an atypical antipsychotic, shown to be useful in some treatment-resistant patients.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
    2.1.2 InChI
    InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
    2.1.3 InChI Key
    KAAZGXDPUNNEFN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    Z05HCY0X1T
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Clotiapine

    2. Entumine

    2.3.2 Depositor-Supplied Synonyms

    1. Clotiapine

    2. 2058-52-8

    3. Entumin

    4. Etumine

    5. Hf 2159

    6. Clothiapine [usan]

    7. S-805c

    8. Clotiapine [inn]

    9. Dibenzo(b,f)(1,4)thiazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-

    10. Hf-2159

    11. Lw 2159

    12. 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

    13. 2-chloro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)(1,4)thiazepine

    14. Dibenzo[b,f][1,4]thiazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-

    15. Z05hcy0x1t

    16. Chembl304902

    17. Entumine

    18. 2-chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)thiazepine

    19. 2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine

    20. Clothiapine (usan)

    21. Ncgc00160387-01

    22. 2-chloro-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]thiazepine

    23. Dsstox_cid_2851

    24. Dsstox_rid_76758

    25. Dsstox_gsid_22851

    26. Clotiapina

    27. Clotiapinum

    28. Clotiapinum [inn-latin]

    29. Clotiapina [inn-spanish]

    30. Cas-2058-52-8

    31. Einecs 218-162-8

    32. Unii-z05hcy0x1t

    33. Brn 0568276

    34. Entumin (tn)

    35. Kinetinriboside

    36. Clotiapine (jan/inn)

    37. Clothiapine [mi]

    38. Clotiapine [jan]

    39. W 130

    40. Biomol-nt_000008

    41. Clotiapine [mart.]

    42. Clotiapine [who-dd]

    43. Schembl122941

    44. Bpbio1_001137

    45. Dtxsid5022851

    46. Chebi:31424

    47. Chebi:108591

    48. Hms2089l15

    49. Bcp06511

    50. Tox21_111779

    51. Bdbm50040237

    52. Hf2159

    53. Pdsp1_000469

    54. Pdsp2_000467

    55. Zinc26185346

    56. Akos005065858

    57. Tox21_111779_1

    58. Db13256

    59. Mrf-0000024

    60. Ncgc00160387-02

    61. Ncgc00160387-03

    62. Ncgc00160387-04

    63. Db-045296

    64. Hy-117083

    65. Cs-0063673

    66. Ft-0603194

    67. D01597

    68. Ab01275460-01

    69. Sr-05000001467

    70. J-013441

    71. Q3661095

    72. Sr-05000001467-1

    73. Brd-k10990317-001-01-1

    74. Brd-k10990317-001-02-9

    75. 8-chloro-6-(4-methyl-1-piperazinyl)benzo[b][1,4]benzothiazepine

    76. (e)-2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine

    77. 2-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine

    78. 2-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine(clothiapine)

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 343.9 g/mol
    Molecular Formula C18H18ClN3S
    XLogP33.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass343.0909965 g/mol
    Monoisotopic Mass343.0909965 g/mol
    Topological Polar Surface Area44.1 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity450
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antipsychotic Agents

    Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus. (See all compounds classified as Antipsychotic Agents.)

    4.2 ATC Code

    N - Nervous system

    N05 - Psycholeptics

    N05A - Antipsychotics

    N05AH - Diazepines, oxazepines, thiazepines and oxepines

    N05AH06 - Clotiapine