N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide

C27H31N3O2S — CID 1457868

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 1457868) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 1457868
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1
• InChI: InChI=1S/C27H31N3O2S/c1-18-11-10-16-23(17-18)30(27(32)25-19(2)28-20(3)33-25)24(21-12-6-4-7-13-21)26(31)29-22-14-8-5-9-15-22/h4,6-7,10-13,16-17,22,24H,5,8-9,14-15H2,1-3H3,(H,29,31)/t24-/m0/s1
• InChIKey: ZMPOXCDCRSSRJZ-DEOSSOPVSA-N
• XLogP: 5.91
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide (CID 1457868) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is ZMPOXCDCRSSRJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18-11-10-16-23(17-18)30(27(32)25-19(2)28-20(3)33-25)24(21-12-6-4-7-13-21)26(31)29-22-14-8-5-9-15-22/h4,6-7,10-13,16-17,22,24H,5,8-9,14-15H2,1-3H3,(H,29,31)/t24-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1457868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).