2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C25H36N6O3S — CID 4969411

About 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 4969411) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• PubChem CID: 4969411
• Molecular Formula: C25H36N6O3S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nnc2C(C)N2CCCCC2)cc1
• InChI: InChI=1S/C25H36N6O3S/c1-19(29-14-4-3-5-15-29)24-27-28-25(31(24)20-9-11-21(34-2)12-10-20)35-18-22(32)26-13-7-17-30-16-6-8-23(30)33/h9-12,19H,3-8,13-18H2,1-2H3,(H,26,32)
• InChIKey: OZBAMKRBVJFJKG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 4969411) is 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nnc2C(C)N2CCCCC2)cc1.

What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The InChIKey is OZBAMKRBVJFJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-19(29-14-4-3-5-15-29)24-27-28-25(31(24)20-9-11-21(34-2)12-10-20)35-18-22(32)26-13-7-17-30-16-6-8-23(30)33/h9-12,19H,3-8,13-18H2,1-2H3,(H,26,32).

What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 500.67 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methoxyphenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 4969411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).