2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide

C32H35N7OS — CID 87382305

About 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide

2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide (PubChem CID 87382305) has the molecular formula C32H35N7OS and a molecular weight of 565.75 g/mol. Its IUPAC name is 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide
• PubChem CID: 87382305
• Molecular Formula: C32H35N7OS
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide
• SMILES: CCCCc1nc(CNC(=O)C(CS)Cc2ccccc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H35N7OS/c1-2-3-13-30-34-27(19-33-32(40)26(22-41)18-23-9-5-4-6-10-23)21-39(30)20-24-14-16-25(17-15-24)28-11-7-8-12-29(28)31-35-37-38-36-31/h4-12,14-17,21,26,41H,2-3,13,18-20,22H2,1H3,(H,33,40)(H,35,36,37,38)
• InChIKey: DOGHBDXVEOPZPA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide?

The IUPAC name of 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide (CID 87382305) is 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide.

What is the SMILES notation for 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide?

The canonical SMILES for 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide is CCCCc1nc(CNC(=O)C(CS)Cc2ccccc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide?

The InChIKey is DOGHBDXVEOPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7OS/c1-2-3-13-30-34-27(19-33-32(40)26(22-41)18-23-9-5-4-6-10-23)21-39(30)20-24-14-16-25(17-15-24)28-11-7-8-12-29(28)31-35-37-38-36-31/h4-12,14-17,21,26,41H,2-3,13,18-20,22H2,1H3,(H,33,40)(H,35,36,37,38).

What are the key properties of 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide?

2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide has a molecular weight of 565.75 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).