N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C23H29N5O2S — CID 3228342

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 3228342) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
• PubChem CID: 3228342
• Molecular Formula: C23H29N5O2S
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
• SMILES: CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)NCCC3=CCCCC3)nnc12
• InChI: InChI=1S/C23H29N5O2S/c1-16(2)14-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-20(29)24-13-12-17-8-4-3-5-9-17/h6-8,10-11,16H,3-5,9,12-15H2,1-2H3,(H,24,29)
• InChIKey: LYXPKCNTEYKAKU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 3228342) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)NCCC3=CCCCC3)nnc12.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

The InChIKey is LYXPKCNTEYKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-16(2)14-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-20(29)24-13-12-17-8-4-3-5-9-17/h6-8,10-11,16H,3-5,9,12-15H2,1-2H3,(H,24,29).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 3228342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).