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    Cadisegliatin

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    2D Structure
    Also known as: Ttp399, Cadisegliatin [usan], 98s8sh8unf, Nn9108, Nnc 80-3315, Ttp-00223399
    Molecular Formula
    C21H33N3O4S2
    Molecular Weight
    455.6  g/mol
    InChI Key
    HPGJSAAUJGAMLV-UHFFFAOYSA-N
    FDA UNII
    98S8SH8UNF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
    2.1.2 InChI
    InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)
    2.1.3 InChI Key
    HPGJSAAUJGAMLV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCOC1CCC(CC1)N(C2CCCCC2)C(=O)NC3=NC=C(S3)SCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    98S8SH8UNF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ttp399

    2.3.2 Depositor-Supplied Synonyms

    1. Ttp399

    2. Cadisegliatin [usan]

    3. 98s8sh8unf

    4. Nn9108

    5. Nnc 80-3315

    6. Ttp-00223399

    7. 859525-02-3

    8. Nnc 0080-0000-3315

    9. Unii-98s8sh8unf

    10. Schembl999940

    11. Schembl999941

    12. Schembl2648148

    13. Schembl21516045

    14. Ttp-399

    15. Glxc-25387

    16. Who 12146

    17. Zinc115001082

    18. Zinc149397570

    19. Nn-9108

    20. Hy-147254

    21. Cs-0542308

    22. {2-[3-cyclohexyl-3-(cis-4-propoxy-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-acetic Acid

    23. {2-[3-cyclohexyl-3-(trans-4-propoxy-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-acetic Acid

    24. 2-((2-(3-cyclohexyl-3-((1r,4r)-4-propoxycyclohexyl)ureido)thiazol-5-yl)thio)acetic Acid

    25. Acetic Acid, 2-((2-(((cyclohexyl(trans-4-propoxycyclohexyl)amino)carbonyl)amino)-5-thiazolyl)thio)-

    2.4 Create Date
    2011-12-26
    3 Chemical and Physical Properties
    Molecular Weight 455.6 g/mol
    Molecular Formula C21H33N3O4S2
    XLogP34.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass455.19124889 g/mol
    Monoisotopic Mass455.19124889 g/mol
    Topological Polar Surface Area145 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity554
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1