4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide

C31H33ClF3N5O4S — CID 99653573

About 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 99653573) has the molecular formula C31H33ClF3N5O4S and a molecular weight of 664.15 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 99653573
• Molecular Formula: C31H33ClF3N5O4S
• Molecular Weight: 664.15 g/mol
• Exact Mass: 663.19
• IUPAC Name: 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H33ClF3N5O4S/c32-20-13-11-18(12-14-20)26(29(42)37-17-23-10-5-15-44-23)40(22-9-4-6-19(16-22)31(33,34)35)30(43)27-24(36)25(39-45-27)28(41)38-21-7-2-1-3-8-21/h4,6,9,11-14,16,21,23,26H,1-3,5,7-8,10,15,17,36H2,(H,37,42)(H,38,41)/t23-,26+/m0/s1
• InChIKey: YXZKEGYJLRIDEA-JYFHCDHNSA-N
• XLogP: 6.14
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.15
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide (CID 99653573) is 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1.

What is the InChIKey of 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is YXZKEGYJLRIDEA-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H33ClF3N5O4S/c32-20-13-11-18(12-14-20)26(29(42)37-17-23-10-5-15-44-23)40(22-9-4-6-19(16-22)31(33,34)35)30(43)27-24(36)25(39-45-27)28(41)38-21-7-2-1-3-8-21/h4,6,9,11-14,16,21,23,26H,1-3,5,7-8,10,15,17,36H2,(H,37,42)(H,38,41)/t23-,26+/m0/s1.

What are the key properties of 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 664.15 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-N-cyclohexyl-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 99653573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).