N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

C28H33N3OS — CID 16994814

About N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (PubChem CID 16994814) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• PubChem CID: 16994814
• Molecular Formula: C28H33N3OS
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.23
• IUPAC Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc1
• InChI: InChI=1S/C28H33N3OS/c1-3-21(2)23-16-14-22(15-17-23)20-31-25-11-7-6-10-24(25)30-27(31)13-5-4-8-18-29-28(32)26-12-9-19-33-26/h6-7,9-12,14-17,19,21H,3-5,8,13,18,20H2,1-2H3,(H,29,32)
• InChIKey: MPDIHJATCPIWBA-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
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-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (CID 16994814) is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is CCC(C)c1ccc(Cn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The InChIKey is MPDIHJATCPIWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-3-21(2)23-16-14-22(15-17-23)20-31-25-11-7-6-10-24(25)30-27(31)13-5-4-8-18-29-28(32)26-12-9-19-33-26/h6-7,9-12,14-17,19,21H,3-5,8,13,18,20H2,1-2H3,(H,29,32).

What are the key properties of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide has a molecular weight of 459.66 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 16994814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).