5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide

C29H39N5OS — CID 42742266

About 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide (PubChem CID 42742266) has the molecular formula C29H39N5OS and a molecular weight of 505.73 g/mol. Its IUPAC name is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
• PubChem CID: 42742266
• Molecular Formula: C29H39N5OS
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.29
• IUPAC Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)NCCCN3CCCCC3C)n2-c2ccccc2)cc1
• InChI: InChI=1S/C29H39N5OS/c1-23-15-17-25(18-16-23)28-31-32-29(34(28)26-12-4-3-5-13-26)36-22-9-7-14-27(35)30-19-10-21-33-20-8-6-11-24(33)2/h3-5,12-13,15-18,24H,6-11,14,19-22H2,1-2H3,(H,30,35)
• InChIKey: GUOANPJZFOTZDR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide?

The IUPAC name of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide (CID 42742266) is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide.

What is the SMILES notation for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide?

The canonical SMILES for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide is Cc1ccc(-c2nnc(SCCCCC(=O)NCCCN3CCCCC3C)n2-c2ccccc2)cc1.

What is the InChIKey of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide?

The InChIKey is GUOANPJZFOTZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5OS/c1-23-15-17-25(18-16-23)28-31-32-29(34(28)26-12-4-3-5-13-26)36-22-9-7-14-27(35)30-19-10-21-33-20-8-6-11-24(33)2/h3-5,12-13,15-18,24H,6-11,14,19-22H2,1-2H3,(H,30,35).

What are the key properties of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide?

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide has a molecular weight of 505.73 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide is sourced from PubChem (CID 42742266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).