2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide

C22H28N6OS — CID 55654646

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide (PubChem CID 55654646) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
• PubChem CID: 55654646
• Molecular Formula: C22H28N6OS
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)Nc3cccc(CN4CCCCC4)c3)c(C)n2n1
• InChI: InChI=1S/C22H28N6OS/c1-15-19(16(2)28-21(23-15)25-22(26-28)30-3)13-20(29)24-18-9-7-8-17(12-18)14-27-10-5-4-6-11-27/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,24,29)
• InChIKey: IGCJZTGORCPAIC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide (CID 55654646) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide is CSc1nc2nc(C)c(CC(=O)Nc3cccc(CN4CCCCC4)c3)c(C)n2n1.

What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide?

The InChIKey is IGCJZTGORCPAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15-19(16(2)28-21(23-15)25-22(26-28)30-3)13-20(29)24-18-9-7-8-17(12-18)14-27-10-5-4-6-11-27/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,24,29).

What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide?

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 55654646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).