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

C31H35F2N5O3S — CID 98092207

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

4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98092207) has the molecular formula C31H35F2N5O3S and a molecular weight of 595.72 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98092207
• Molecular Formula: C31H35F2N5O3S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.24
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1
• InChI: InChI=1S/C31H35F2N5O3S/c32-20-17-15-19(16-18-20)27(30(40)36-22-11-5-2-6-12-22)38(24-14-8-7-13-23(24)33)31(41)28-25(34)26(37-42-28)29(39)35-21-9-3-1-4-10-21/h7-8,13-18,21-22,27H,1-6,9-12,34H2,(H,35,39)(H,36,40)/t27-/m0/s1
• InChIKey: IGCOJRUSUZKHBL-MHZLTWQESA-N
• XLogP: 5.90
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98092207) is 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1.

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

The InChIKey is IGCOJRUSUZKHBL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35F2N5O3S/c32-20-17-15-19(16-18-20)27(30(40)36-22-11-5-2-6-12-22)38(24-14-8-7-13-23(24)33)31(41)28-25(34)26(37-42-28)29(39)35-21-9-3-1-4-10-21/h7-8,13-18,21-22,27H,1-6,9-12,34H2,(H,35,39)(H,36,40)/t27-/m0/s1.

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

4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 595.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98092207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).