N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide

C28H33N3O3S — CID 93014391

About N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide

N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 93014391) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 93014391
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3)n2)cc1
• InChI: InChI=1S/C28H33N3O3S/c1-28(2,3)20-15-13-19(14-16-20)26(32)30-22-11-7-8-12-23(22)31-27(33)24-18-35-25(29-24)17-34-21-9-5-4-6-10-21/h4-6,9-10,13-16,18,22-23H,7-8,11-12,17H2,1-3H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1
• InChIKey: DQKBMBGWCPZENQ-GOTSBHOMSA-N
• XLogP: 5.49
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide (CID 93014391) is N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3)n2)cc1.

What is the InChIKey of N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is DQKBMBGWCPZENQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-28(2,3)20-15-13-19(14-16-20)26(32)30-22-11-7-8-12-23(22)31-27(33)24-18-35-25(29-24)17-34-21-9-5-4-6-10-21/h4-6,9-10,13-16,18,22-23H,7-8,11-12,17H2,1-3H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1.

What are the key properties of N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?

N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).