N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C27H28N4O2S — CID 55461112

About N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 55461112) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• PubChem CID: 55461112
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)CCC(C(=O)NCCCc3nc4ccccc4[nH]3)C2c2cccs2)cc1
• InChI: InChI=1S/C27H28N4O2S/c1-18-10-12-19(13-11-18)31-25(32)15-14-20(26(31)23-8-5-17-34-23)27(33)28-16-4-9-24-29-21-6-2-3-7-22(21)30-24/h2-3,5-8,10-13,17,20,26H,4,9,14-16H2,1H3,(H,28,33)(H,29,30)
• InChIKey: YQUKSICFEKKXBV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 55461112) is N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is Cc1ccc(N2C(=O)CCC(C(=O)NCCCc3nc4ccccc4[nH]3)C2c2cccs2)cc1.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The InChIKey is YQUKSICFEKKXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-18-10-12-19(13-11-18)31-25(32)15-14-20(26(31)23-8-5-17-34-23)27(33)28-16-4-9-24-29-21-6-2-3-7-22(21)30-24/h2-3,5-8,10-13,17,20,26H,4,9,14-16H2,1H3,(H,28,33)(H,29,30).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)propyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 55461112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).