N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C27H31N3O3S — CID 93014537

About N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014537) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014537
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C27H31N3O3S/c1-3-19-10-12-20(13-11-19)26(31)29-22-6-4-5-7-23(22)30-27(32)24-17-34-25(28-24)16-33-21-14-8-18(2)9-15-21/h8-15,17,22-23H,3-7,16H2,1-2H3,(H,29,31)(H,30,32)/t22-,23+/m0/s1
• InChIKey: PTKGMWNMHHPFQL-XZOQPEGZSA-N
• XLogP: 5.06
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014537) is N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CCc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1.

What is the InChIKey of N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PTKGMWNMHHPFQL-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-19-10-12-20(13-11-19)26(31)29-22-6-4-5-7-23(22)30-27(32)24-17-34-25(28-24)16-33-21-14-8-18(2)9-15-21/h8-15,17,22-23H,3-7,16H2,1-2H3,(H,29,31)(H,30,32)/t22-,23+/m0/s1.

What are the key properties of N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).