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

C28H37N5O2S — CID 42741734

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

4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide (PubChem CID 42741734) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide.

Molecular Properties

• Compound Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
• PubChem CID: 42741734
• Molecular Formula: C28H37N5O2S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.27
• IUPAC Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)NCCCN3CCCCC3C)n2-c2ccccc2)c1
• InChI: InChI=1S/C28H37N5O2S/c1-22-11-6-7-18-32(22)19-10-17-29-26(34)16-9-20-36-28-31-30-27(23-12-8-15-25(21-23)35-2)33(28)24-13-4-3-5-14-24/h3-5,8,12-15,21-22H,6-7,9-11,16-20H2,1-2H3,(H,29,34)
• InChIKey: XVQIRIWFVXYMLD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide (CID 42741734) is 4-[[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide?

The canonical SMILES for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide is COc1cccc(-c2nnc(SCCCC(=O)NCCCN3CCCCC3C)n2-c2ccccc2)c1.

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

The InChIKey is XVQIRIWFVXYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-22-11-6-7-18-32(22)19-10-17-29-26(34)16-9-20-36-28-31-30-27(23-12-8-15-25(21-23)35-2)33(28)24-13-4-3-5-14-24/h3-5,8,12-15,21-22H,6-7,9-11,16-20H2,1-2H3,(H,29,34).

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

4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide has a molecular weight of 507.70 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide is sourced from PubChem (CID 42741734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).