1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea

C31H35N7O2S — CID 10166799

About 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea

1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 10166799) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea
• PubChem CID: 10166799
• Molecular Formula: C31H35N7O2S
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.26
• IUPAC Name: 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)Nc5cccc(SC)c5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C31H35N7O2S/c1-37-27-12-11-22(18-26(27)36-28(37)13-8-20-6-9-21(10-7-20)29(32)33)30(39)38-16-14-23(15-17-38)34-31(40)35-24-4-3-5-25(19-24)41-2/h3-7,9-12,18-19,23H,8,13-17H2,1-2H3,(H3,32,33)(H2,34,35,40)
• InChIKey: XYLUMBFQTAWSGY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 129.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
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 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea?

The IUPAC name of 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea (CID 10166799) is 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea.

What is the SMILES notation for 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea?

The canonical SMILES for 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)Nc5cccc(SC)c5)CC4)ccc3n2C)cc1.

What is the InChIKey of 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea?

The InChIKey is XYLUMBFQTAWSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S/c1-37-27-12-11-22(18-26(27)36-28(37)13-8-20-6-9-21(10-7-20)29(32)33)30(39)38-16-14-23(15-17-38)34-31(40)35-24-4-3-5-25(19-24)41-2/h3-7,9-12,18-19,23H,8,13-17H2,1-2H3,(H3,32,33)(H2,34,35,40).

What are the key properties of 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea?

1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 569.74 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 10166799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).