N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C32H41N3O3S — CID 46106047

About N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106047) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46106047
• Molecular Formula: C32H41N3O3S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.29
• IUPAC Name: N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCCCc1ccc(C(=O)NC2CCCCC2NC(=O)c2csc(COc3ccc(C(C)C)cc3)n2)cc1
• InChI: InChI=1S/C32H41N3O3S/c1-4-5-6-9-23-12-14-25(15-13-23)31(36)34-27-10-7-8-11-28(27)35-32(37)29-21-39-30(33-29)20-38-26-18-16-24(17-19-26)22(2)3/h12-19,21-22,27-28H,4-11,20H2,1-3H3,(H,34,36)(H,35,37)
• InChIKey: JGPUBHZRPREOTC-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106047) is N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CCCCCc1ccc(C(=O)NC2CCCCC2NC(=O)c2csc(COc3ccc(C(C)C)cc3)n2)cc1.

What is the InChIKey of N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JGPUBHZRPREOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-4-5-6-9-23-12-14-25(15-13-23)31(36)34-27-10-7-8-11-28(27)35-32(37)29-21-39-30(33-29)20-38-26-18-16-24(17-19-26)22(2)3/h12-19,21-22,27-28H,4-11,20H2,1-3H3,(H,34,36)(H,35,37).

What are the key properties of N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 547.77 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).