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

C28H37N5OS — CID 42741923

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

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide (PubChem CID 42741923) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide.

Molecular Properties

• Compound Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
• PubChem CID: 42741923
• Molecular Formula: C28H37N5OS
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.27
• IUPAC Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
• SMILES: CC1CCCCN1CCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C28H37N5OS/c1-23-12-8-9-19-32(23)20-11-18-29-27(34)17-10-21-35-28-31-30-26(22-24-13-4-2-5-14-24)33(28)25-15-6-3-7-16-25/h2-7,13-16,23H,8-12,17-22H2,1H3,(H,29,34)
• InChIKey: DCKKDNDUIZZUQO-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	5.11
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 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide?

The IUPAC name of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide (CID 42741923) is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide.

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

The canonical SMILES for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide is CC1CCCCN1CCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1.

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

The InChIKey is DCKKDNDUIZZUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/c1-23-12-8-9-19-32(23)20-11-18-29-27(34)17-10-21-35-28-31-30-26(22-24-13-4-2-5-14-24)33(28)25-15-6-3-7-16-25/h2-7,13-16,23H,8-12,17-22H2,1H3,(H,29,34).

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

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide has a molecular weight of 491.71 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide is sourced from PubChem (CID 42741923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).