N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H25N5O3S — CID 50774474

About N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774474) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774474
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cc1ccc(C(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1
• InChI: InChI=1S/C25H25N5O3S/c1-15-7-9-16(10-8-15)21(31)14-34-25-28-27-24-29(2)23(33)19-12-11-17(13-20(19)30(24)25)22(32)26-18-5-3-4-6-18/h7-13,18H,3-6,14H2,1-2H3,(H,26,32)
• InChIKey: YNGXGEUWKFEGRJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 98.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774474) is N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(C(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1.

What is the InChIKey of N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is YNGXGEUWKFEGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-15-7-9-16(10-8-15)21(31)14-34-25-28-27-24-29(2)23(33)19-12-11-17(13-20(19)30(24)25)22(32)26-18-5-3-4-6-18/h7-13,18H,3-6,14H2,1-2H3,(H,26,32).

What are the key properties of N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).