2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide

C24H25N7O2S — CID 30832217

About 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide (PubChem CID 30832217) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
• PubChem CID: 30832217
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(N4CCCC4)nc3)nnc12
• InChI: InChI=1S/C24H25N7O2S/c1-2-11-30-22(33)18-7-3-4-8-19(18)31-23(30)27-28-24(31)34-16-21(32)26-15-17-9-10-20(25-14-17)29-12-5-6-13-29/h2-4,7-10,14H,1,5-6,11-13,15-16H2,(H,26,32)
• InChIKey: WEOBJWGWXKJURL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 97.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide?

The IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide (CID 30832217) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide.

What is the SMILES notation for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide?

The canonical SMILES for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(N4CCCC4)nc3)nnc12.

What is the InChIKey of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide?

The InChIKey is WEOBJWGWXKJURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-2-11-30-22(33)18-7-3-4-8-19(18)31-23(30)27-28-24(31)34-16-21(32)26-15-17-9-10-20(25-14-17)29-12-5-6-13-29/h2-4,7-10,14H,1,5-6,11-13,15-16H2,(H,26,32).

What are the key properties of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide?

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide has a molecular weight of 475.58 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 30832217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).