2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone

C19H22N4OS — CID 1153388

About 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1153388) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
• PubChem CID: 1153388
• Molecular Formula: C19H22N4OS
• Molecular Weight: 354.48 g/mol
• Exact Mass: 354.15
• IUPAC Name: 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
• SMILES: Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCCCC4)n3c2c1
• InChI: InChI=1S/C19H22N4OS/c1-13-6-7-15-11-14(2)18-20-21-19(23(18)16(15)10-13)25-12-17(24)22-8-4-3-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3
• InChIKey: RDPHBLMPEQMZSQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.48
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1153388) is 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone is Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCCCC4)n3c2c1.

What is the InChIKey of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

The InChIKey is RDPHBLMPEQMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-6-7-15-11-14(2)18-20-21-19(23(18)16(15)10-13)25-12-17(24)22-8-4-3-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3.

What are the key properties of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 354.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1153388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).