N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide

C33H33FN6OS — CID 18674393

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 18674393) has the molecular formula C33H33FN6OS and a molecular weight of 580.73 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 18674393
• Molecular Formula: C33H33FN6OS
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4F)ccc3n2CC2=CC=CCC2=S)cc1
• InChI: InChI=1S/C33H33FN6OS/c34-27-7-3-1-5-25(27)20-39(18-17-35)33(41)24-14-15-29-28(19-24)38-31(40(29)21-26-6-2-4-8-30(26)42)16-11-22-9-12-23(13-10-22)32(36)37/h1-7,9-10,12-15,19H,8,11,16-18,20-21,35H2,(H3,36,37)
• InChIKey: MJNFMGXSJNOKRO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide (CID 18674393) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4F)ccc3n2CC2=CC=CCC2=S)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

The InChIKey is MJNFMGXSJNOKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6OS/c34-27-7-3-1-5-25(27)20-39(18-17-35)33(41)24-14-15-29-28(19-24)38-31(40(29)21-26-6-2-4-8-30(26)42)16-11-22-9-12-23(13-10-22)32(36)37/h1-7,9-10,12-15,19H,8,11,16-18,20-21,35H2,(H3,36,37).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 5.10, 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-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).