2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C19H26N6O3S — CID 8852860

About 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 8852860) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• PubChem CID: 8852860
• Molecular Formula: C19H26N6O3S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• SMILES: COCCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccncc1
• InChI: InChI=1S/C19H26N6O3S/c1-28-13-12-25-18(15-5-8-20-9-6-15)22-23-19(25)29-14-16(26)21-7-3-11-24-10-2-4-17(24)27/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,21,26)
• InChIKey: JILHKQCNAJGKOU-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.21
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-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 8852860) is 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

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

The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is COCCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccncc1.

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

The InChIKey is JILHKQCNAJGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-28-13-12-25-18(15-5-8-20-9-6-15)22-23-19(25)29-14-16(26)21-7-3-11-24-10-2-4-17(24)27/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,21,26).

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

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 1.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 8852860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).