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

C37H35FN6OS — CID 70033141

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70033141) has the molecular formula C37H35FN6OS and a molecular weight of 630.79 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 70033141
• Molecular Formula: C37H35FN6OS
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.26
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1
• InChI: InChI=1S/C37H35FN6OS/c38-32-6-2-1-4-30(32)23-43(22-27-9-7-26(21-39)8-10-27)37(45)29-16-17-34-33(20-29)42-35(44(34)24-31-5-3-19-46-31)18-13-25-11-14-28(15-12-25)36(40)41/h1-12,14-17,19-20H,13,18,21-24,39H2,(H3,40,41)
• InChIKey: MVKIHTTXZVUGHW-UHFFFAOYSA-N
• XLogP: 6.66
• 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	630.79
LogP ≤ 5	6.66
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-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70033141) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1.

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

The InChIKey is MVKIHTTXZVUGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6OS/c38-32-6-2-1-4-30(32)23-43(22-27-9-7-26(21-39)8-10-27)37(45)29-16-17-34-33(20-29)42-35(44(34)24-31-5-3-19-46-31)18-13-25-11-14-28(15-12-25)36(40)41/h1-12,14-17,19-20H,13,18,21-24,39H2,(H3,40,41).

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 6.66, 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-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70033141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).