2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C28H33N3O3S — CID 93014599

About 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014599) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014599
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: CCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2csc(COc3cc(C)cc(C)c3)n2)cc1
• InChI: InChI=1S/C28H33N3O3S/c1-4-20-9-11-21(12-10-20)27(32)30-23-7-5-6-8-24(23)31-28(33)25-17-35-26(29-25)16-34-22-14-18(2)13-19(3)15-22/h9-15,17,23-24H,4-8,16H2,1-3H3,(H,30,32)(H,31,33)/t23-,24-/m0/s1
• InChIKey: KCFHQMIXZYZLLB-ZEQRLZLVSA-N
• XLogP: 5.37
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014599) is 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide is CCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2csc(COc3cc(C)cc(C)c3)n2)cc1.

What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is KCFHQMIXZYZLLB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-4-20-9-11-21(12-10-20)27(32)30-23-7-5-6-8-24(23)31-28(33)25-17-35-26(29-25)16-34-22-14-18(2)13-19(3)15-22/h9-15,17,23-24H,4-8,16H2,1-3H3,(H,30,32)(H,31,33)/t23-,24-/m0/s1.

What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).