N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C37H35ClN6OS — CID 70035180

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70035180) has the molecular formula C37H35ClN6OS and a molecular weight of 647.25 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 70035180
• Molecular Formula: C37H35ClN6OS
• Molecular Weight: 647.25 g/mol
• Exact Mass: 646.23
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(Cl)cc4)Cc4ccc(CN)cc4)ccc3n2Cc2cccs2)cc1
• InChI: InChI=1S/C37H35ClN6OS/c38-31-15-9-28(10-16-31)23-43(22-27-5-3-26(21-39)4-6-27)37(45)30-14-17-34-33(20-30)42-35(44(34)24-32-2-1-19-46-32)18-11-25-7-12-29(13-8-25)36(40)41/h1-10,12-17,19-20H,11,18,21-24,39H2,(H3,40,41)
• InChIKey: PUGWQCFKEOWTNZ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.25
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70035180) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(Cl)cc4)Cc4ccc(CN)cc4)ccc3n2Cc2cccs2)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is PUGWQCFKEOWTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN6OS/c38-31-15-9-28(10-16-31)23-43(22-27-5-3-26(21-39)4-6-27)37(45)30-14-17-34-33(20-30)42-35(44(34)24-32-2-1-19-46-32)18-11-25-7-12-29(13-8-25)36(40)41/h1-10,12-17,19-20H,11,18,21-24,39H2,(H3,40,41).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 647.25 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70035180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).