1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C21H26N4OS — CID 3189385

About 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 3189385) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• PubChem CID: 3189385
• Molecular Formula: C21H26N4OS
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.18
• IUPAC Name: 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• SMILES: Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCCC4C)n3c2cc1C
• InChI: InChI=1S/C21H26N4OS/c1-13-9-17-10-15(3)20-22-23-21(25(20)18(17)11-14(13)2)27-12-19(26)24-8-6-5-7-16(24)4/h9-11,16H,5-8,12H2,1-4H3
• InChIKey: XETPKLBDGGRNLI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 3189385) is 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCCC4C)n3c2cc1C.

What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The InChIKey is XETPKLBDGGRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-9-17-10-15(3)20-22-23-21(25(20)18(17)11-14(13)2)27-12-19(26)24-8-6-5-7-16(24)4/h9-11,16H,5-8,12H2,1-4H3.

What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 382.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpiperidin-1-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 3189385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).