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Chemistry

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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

Cadisegliatin
1 2D Structure

Cadisegliatin

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

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