2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide

C20H27N5O3S — CID 55858212

About 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide

2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide (PubChem CID 55858212) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
• PubChem CID: 55858212
• Molecular Formula: C20H27N5O3S
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.18
• IUPAC Name: 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
• SMILES: CC(=O)Nc1ccc(SC(C)C(=O)NCCCn2nc3n(c2=O)CCCC3)cc1
• InChI: InChI=1S/C20H27N5O3S/c1-14(29-17-9-7-16(8-10-17)22-15(2)26)19(27)21-11-5-13-25-20(28)24-12-4-3-6-18(24)23-25/h7-10,14H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: JBUBWYALHGVSPJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
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 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?

The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide (CID 55858212) is 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide.

What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?

The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide is CC(=O)Nc1ccc(SC(C)C(=O)NCCCn2nc3n(c2=O)CCCC3)cc1.

What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?

The InChIKey is JBUBWYALHGVSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-14(29-17-9-7-16(8-10-17)22-15(2)26)19(27)21-11-5-13-25-20(28)24-12-4-3-6-18(24)23-25/h7-10,14H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,26).

What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?

2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide has a molecular weight of 417.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide is sourced from PubChem (CID 55858212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).