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

C26H37N3O3S — CID 42879988

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

N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42879988) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42879988
• Molecular Formula: C26H37N3O3S
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.26
• IUPAC Name: N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCCCC(=O)NC1CCCCC1NC(=O)c1csc(COc2ccc(C(C)C)cc2)n1
• InChI: InChI=1S/C26H37N3O3S/c1-4-5-6-11-24(30)27-21-9-7-8-10-22(21)29-26(31)23-17-33-25(28-23)16-32-20-14-12-19(13-15-20)18(2)3/h12-15,17-18,21-22H,4-11,16H2,1-3H3,(H,27,30)(H,29,31)
• InChIKey: RXDFGUQFNMULJU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	5.58
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-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 42879988) is N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CCCCCC(=O)NC1CCCCC1NC(=O)c1csc(COc2ccc(C(C)C)cc2)n1.

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

The InChIKey is RXDFGUQFNMULJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-4-5-6-11-24(30)27-21-9-7-8-10-22(21)29-26(31)23-17-33-25(28-23)16-32-20-14-12-19(13-15-20)18(2)3/h12-15,17-18,21-22H,4-11,16H2,1-3H3,(H,27,30)(H,29,31).

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

N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 471.67 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42879988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).