4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C31H35ClFN5O3S — CID 98091985

About 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98091985) has the molecular formula C31H35ClFN5O3S and a molecular weight of 612.17 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98091985
• Molecular Formula: C31H35ClFN5O3S
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.21
• IUPAC Name: 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(Cc1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H35ClFN5O3S/c32-21-16-14-19(15-17-21)27(30(40)36-23-11-5-6-12-23)38(18-20-8-4-7-13-24(20)33)31(41)28-25(34)26(37-42-28)29(39)35-22-9-2-1-3-10-22/h4,7-8,13-17,22-23,27H,1-3,5-6,9-12,18,34H2,(H,35,39)(H,36,40)/t27-/m0/s1
• InChIKey: DNSQMPAASHOXSW-MHZLTWQESA-N
• XLogP: 6.02
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 98091985) is 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(Cc1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1.

What is the InChIKey of 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is DNSQMPAASHOXSW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35ClFN5O3S/c32-21-16-14-19(15-17-21)27(30(40)36-23-11-5-6-12-23)38(18-20-8-4-7-13-24(20)33)31(41)28-25(34)26(37-42-28)29(39)35-22-9-2-1-3-10-22/h4,7-8,13-17,22-23,27H,1-3,5-6,9-12,18,34H2,(H,35,39)(H,36,40)/t27-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 612.17 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98091985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).