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

C25H30N6O3S — CID 42742342

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

N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42742342) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 42742342
• Molecular Formula: C25H30N6O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC1CCCCN1CCCNC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C25H30N6O3S/c1-19-8-5-6-16-29(19)17-7-15-26-23(32)18-35-25-28-27-24(30(25)21-9-3-2-4-10-21)20-11-13-22(14-12-20)31(33)34/h2-4,9-14,19H,5-8,15-18H2,1H3,(H,26,32)
• InChIKey: ZQDXMOKHNUJODC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42742342) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCCCN1CCCNC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.

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

The InChIKey is ZQDXMOKHNUJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-19-8-5-6-16-29(19)17-7-15-26-23(32)18-35-25-28-27-24(30(25)21-9-3-2-4-10-21)20-11-13-22(14-12-20)31(33)34/h2-4,9-14,19H,5-8,15-18H2,1H3,(H,26,32).

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

N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 494.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42742342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).