N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

C23H30N6O4S — CID 50837244

About N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide (PubChem CID 50837244) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
• PubChem CID: 50837244
• Molecular Formula: C23H30N6O4S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20
• IUPAC Name: N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
• SMILES: COCCNC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C23H30N6O4S/c1-33-14-12-24-20(31)15-34-23-27-26-22-28(13-11-19(30)25-16-7-3-2-4-8-16)21(32)17-9-5-6-10-18(17)29(22)23/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3,(H,24,31)(H,25,30)
• InChIKey: PCDBVBVDSLTWRS-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The IUPAC name of N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide (CID 50837244) is N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide.

What is the SMILES notation for N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The canonical SMILES for N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide is COCCNC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12.

What is the InChIKey of N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The InChIKey is PCDBVBVDSLTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-33-14-12-24-20(31)15-34-23-27-26-22-28(13-11-19(30)25-16-7-3-2-4-8-16)21(32)17-9-5-6-10-18(17)29(22)23/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3,(H,24,31)(H,25,30).

What are the key properties of N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide has a molecular weight of 486.60 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide is sourced from PubChem (CID 50837244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).