N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide

C24H22N6O3S — CID 2483025

About N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide

N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 2483025) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
• PubChem CID: 2483025
• Molecular Formula: C24H22N6O3S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.15
• IUPAC Name: N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(=O)NC3CC3)nnc12
• InChI: InChI=1S/C24H22N6O3S/c1-2-13-29-22(33)17-8-4-6-10-19(17)30-23(29)27-28-24(30)34-14-20(31)26-18-9-5-3-7-16(18)21(32)25-15-11-12-15/h2-10,15H,1,11-14H2,(H,25,32)(H,26,31)
• InChIKey: HPCZSCBVSFRGPU-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?

The IUPAC name of N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide (CID 2483025) is N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide.

What is the SMILES notation for N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?

The canonical SMILES for N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(=O)NC3CC3)nnc12.

What is the InChIKey of N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?

The InChIKey is HPCZSCBVSFRGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-2-13-29-22(33)17-8-4-6-10-19(17)30-23(29)27-28-24(30)34-14-20(31)26-18-9-5-3-7-16(18)21(32)25-15-11-12-15/h2-10,15H,1,11-14H2,(H,25,32)(H,26,31).

What are the key properties of N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?

N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 474.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2483025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).