2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide

C28H35N7OS — CID 71465472

About 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide

2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide (PubChem CID 71465472) has the molecular formula C28H35N7OS and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
• PubChem CID: 71465472
• Molecular Formula: C28H35N7OS
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
• SMILES: CCCCc1ncc(C(=O)NC(CS)CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H35N7OS/c1-4-5-10-26-29-16-25(28(36)30-22(18-37)15-19(2)3)35(26)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)27-31-33-34-32-27/h6-9,11-14,16,19,22,37H,4-5,10,15,17-18H2,1-3H3,(H,30,36)(H,31,32,33,34)
• InChIKey: GIDYXDFBURFMOE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.20
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-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide?

The IUPAC name of 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide (CID 71465472) is 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide.

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

The canonical SMILES for 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide is CCCCc1ncc(C(=O)NC(CS)CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide?

The InChIKey is GIDYXDFBURFMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7OS/c1-4-5-10-26-29-16-25(28(36)30-22(18-37)15-19(2)3)35(26)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)27-31-33-34-32-27/h6-9,11-14,16,19,22,37H,4-5,10,15,17-18H2,1-3H3,(H,30,36)(H,31,32,33,34).

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

2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 71465472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).