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Chemistry

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Also known as: Prosynap, 144665-07-6, R-87926, Chembl281724, V2sib71583, (2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
Molecular Formula
C22H25F2N3O2S
Molecular Weight
433.5  g/mol
InChI Key
OZFSWVOEXHGDES-INIZCTEOSA-N
FDA UNII
V2SIB71583

Lubeluzole
1 2D Structure

Lubeluzole

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
2.1.2 InChI
InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
2.1.3 InChI Key
OZFSWVOEXHGDES-INIZCTEOSA-N
2.1.4 Canonical SMILES
CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
2.1.5 Isomeric SMILES
CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
2.2 Other Identifiers
2.2.1 UNII
V2SIB71583
2.3 Synonyms
2.3.1 MeSH Synonyms

1. R-91154

2.3.2 Depositor-Supplied Synonyms

1. Prosynap

2. 144665-07-6

3. R-87926

4. Chembl281724

5. V2sib71583

6. (2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

7. (s)-1-(4-(benzo[d]thiazol-2-yl(methyl)amino)piperidin-1-yl)-3-(3,4-difluorophenoxy)propan-2-ol

8. Lubeluzole [inn]

9. Lubeluzol

10. Lubeluzole [usan:inn:ban]

11. Unii-v2sib71583

12. Prosynap (tn)

13. R 87926

14. Lubeluzole [mi]

15. Lubeluzole Dihydrochloride

16. Lubeluzole (usan/inn)

17. Lubeluzole [usan]

18. Lubeluzole [mart.]

19. Lubeluzole [who-dd]

20. Schembl159725

21. Dtxsid60162779

22. Chebi:135703

23. Bdbm50066066

24. Jk-8792

25. Ncgc00487398-02

26. (+)-(s)-4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-1-piperidineethanol

27. 1-piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-, (s)-

28. Hy-105084

29. Cs-0024938

30. D04789

31. Q6695177

32. (+)-(s)-4-(2-benzothiazolylmethylamino)-.alpha.-((3,4-difluorophenoxy)methyl)-1-piperidineethanol

33. (2s)-1-[4-(1,3-benzothiazol-2-yl-methylamino)piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

34. (s)-1-[4-(benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol

35. 1-[4-(benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol(lubeluzole)

36. 1-piperidineethanol, 4-(2-benzothiazolylmethylamino)-.alpha.-((3,4-difluorophenoxy)methyl)-, (s)-

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 433.5 g/mol
Molecular Formula C22H25F2N3O2S
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass433.16355455 g/mol
Monoisotopic Mass433.16355455 g/mol
Topological Polar Surface Area77.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom Stereocenter Count1
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

Cardiovascular Agents

Agents that affect the rate or intensity of cardiac contraction, blood vessel diameter, or blood volume. (See all compounds classified as Cardiovascular Agents.)


Neuroprotective Agents

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids. (See all compounds classified as Neuroprotective Agents.)


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