2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

C21H22N6O2S — CID 55453538

About 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (PubChem CID 55453538) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
• PubChem CID: 55453538
• Molecular Formula: C21H22N6O2S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
• SMILES: CSCCC(NC(=O)Cn1cnc2c(C)cccc2c1=O)c1nnc2ccccn12
• InChI: InChI=1S/C21H22N6O2S/c1-14-6-5-7-15-19(14)22-13-26(21(15)29)12-18(28)23-16(9-11-30-2)20-25-24-17-8-3-4-10-27(17)20/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,23,28)
• InChIKey: KHHSSUZWHLHONH-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?

The IUPAC name of 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (CID 55453538) is 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.

What is the SMILES notation for 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?

The canonical SMILES for 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is CSCCC(NC(=O)Cn1cnc2c(C)cccc2c1=O)c1nnc2ccccn12.

What is the InChIKey of 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?

The InChIKey is KHHSSUZWHLHONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-6-5-7-15-19(14)22-13-26(21(15)29)12-18(28)23-16(9-11-30-2)20-25-24-17-8-3-4-10-27(17)20/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,23,28).

What are the key properties of 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?

2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is sourced from PubChem (CID 55453538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).