N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C20H25N5O2S — CID 51258646

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

N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 51258646) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 51258646
• Molecular Formula: C20H25N5O2S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.17
• IUPAC Name: N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CC1CCCC(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)C1C
• InChI: InChI=1S/C20H25N5O2S/c1-12-7-6-9-15(13(12)2)21-17(26)11-28-20-23-22-19-24(3)18(27)14-8-4-5-10-16(14)25(19)20/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,21,26)
• InChIKey: IOBJDAHPPBUWAW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 51258646) is N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CC1CCCC(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)C1C.

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

The InChIKey is IOBJDAHPPBUWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12-7-6-9-15(13(12)2)21-17(26)11-28-20-23-22-19-24(3)18(27)14-8-4-5-10-16(14)25(19)20/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,21,26).

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

N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 51258646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).