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

C22H28N6O3S — CID 122245006

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

1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 122245006) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 122245006
• Molecular Formula: C22H28N6O3S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.19
• IUPAC Name: 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(N)=O)nnc12
• InChI: InChI=1S/C22H28N6O3S/c1-13(2)9-10-27-20(31)16-8-7-14(19(30)24-15-5-3-4-6-15)11-17(16)28-21(27)25-26-22(28)32-12-18(23)29/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H2,23,29)(H,24,30)
• InChIKey: JSYANDIIHIITDL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 124.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 122245006) is 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(N)=O)nnc12.

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

The InChIKey is JSYANDIIHIITDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-13(2)9-10-27-20(31)16-8-7-14(19(30)24-15-5-3-4-6-15)11-17(16)28-21(27)25-26-22(28)32-12-18(23)29/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H2,23,29)(H,24,30).

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

1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 122245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).