4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C34H36FN5O3S — CID 98099386

About 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98099386) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98099386
• Molecular Formula: C34H36FN5O3S
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@H](C(=O)NCCc2ccccc2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C34H36FN5O3S/c1-22-9-8-14-27(21-22)40(34(43)31-28(36)29(39-44-31)32(41)38-26-12-6-3-7-13-26)30(24-15-17-25(35)18-16-24)33(42)37-20-19-23-10-4-2-5-11-23/h2,4-5,8-11,14-18,21,26,30H,3,6-7,12-13,19-20,36H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1
• InChIKey: RCGGHWQYYJGOTI-PMERELPUSA-N
• XLogP: 5.98
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.98
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)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98099386) is 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@H](C(=O)NCCc2ccccc2)c2ccc(F)cc2)c1.

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

The InChIKey is RCGGHWQYYJGOTI-PMERELPUSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-22-9-8-14-27(21-22)40(34(43)31-28(36)29(39-44-31)32(41)38-26-12-6-3-7-13-26)30(24-15-17-25(35)18-16-24)33(42)37-20-19-23-10-4-2-5-11-23/h2,4-5,8-11,14-18,21,26,30H,3,6-7,12-13,19-20,36H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1.

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

4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 613.76 g/mol, XLogP of 5.98, 10 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)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98099386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).