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

C31H31FN6OS — CID 70032599

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

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70032599) has the molecular formula C31H31FN6OS and a molecular weight of 554.70 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 70032599
• Molecular Formula: C31H31FN6OS
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-(2-aminoethyl)-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(CCN)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1
• InChI: InChI=1S/C31H31FN6OS/c32-26-6-2-1-4-24(26)19-37(16-15-33)31(39)23-12-13-28-27(18-23)36-29(38(28)20-25-5-3-17-40-25)14-9-21-7-10-22(11-8-21)30(34)35/h1-8,10-13,17-18H,9,14-16,19-20,33H2,(H3,34,35)
• InChIKey: LMWFSZOMORIGRW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.96
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-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70032599) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for N-(2-aminoethyl)-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(CCN)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1.

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

The InChIKey is LMWFSZOMORIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6OS/c32-26-6-2-1-4-24(26)19-37(16-15-33)31(39)23-12-13-28-27(18-23)36-29(38(28)20-25-5-3-17-40-25)14-9-21-7-10-22(11-8-21)30(34)35/h1-8,10-13,17-18H,9,14-16,19-20,33H2,(H3,34,35).

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

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70032599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).