N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

C29H35N3O2S — CID 16994883

About N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (PubChem CID 16994883) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• PubChem CID: 16994883
• Molecular Formula: C29H35N3O2S
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.24
• IUPAC Name: N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(OCCCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)c(C)c1
• InChI: InChI=1S/C29H35N3O2S/c1-22-15-16-26(23(2)21-22)34-19-9-8-18-32-25-12-6-5-11-24(25)31-28(32)14-4-3-7-17-30-29(33)27-13-10-20-35-27/h5-6,10-13,15-16,20-21H,3-4,7-9,14,17-19H2,1-2H3,(H,30,33)
• InChIKey: WIBYPCUCGZLIOW-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
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-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (CID 16994883) is N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is Cc1ccc(OCCCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)c(C)c1.

What is the InChIKey of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The InChIKey is WIBYPCUCGZLIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-22-15-16-26(23(2)21-22)34-19-9-8-18-32-25-12-6-5-11-24(25)31-28(32)14-4-3-7-17-30-29(33)27-13-10-20-35-27/h5-6,10-13,15-16,20-21H,3-4,7-9,14,17-19H2,1-2H3,(H,30,33).

What are the key properties of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 16994883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).