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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

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 Formula	C₂₁H₃₃N₃O₄S₂
Molecular Weight	455.6 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	455.19124889 g/mol
Monoisotopic Mass	455.19124889 g/mol
Topological Polar Surface Area	145 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	554
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1