2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H22N4OS — CID 27255947

IUPAC2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(SCC(=O)N2CCN(c3ccccn3)CC2)nc2ccccc12
InChIInChI=1S/C21H22N4OS/c1-16-14-20(23-18-7-3-2-6-17(16)18)27-15-21(26)25-12-10-24(11-13-25)19-8-4-5-9-22-19/h2-9,14H,10-13,15H2,1H3
InChIKeyGOZOXNJTSANHHK-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 27255947) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID27255947
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(SCC(=O)N2CCN(c3ccccn3)CC2)nc2ccccc12
InChIInChI=1S/C21H22N4OS/c1-16-14-20(23-18-7-3-2-6-17(16)18)27-15-21(26)25-12-10-24(11-13-25)19-8-4-5-9-22-19/h2-9,14H,10-13,15H2,1H3
InChIKeyGOZOXNJTSANHHK-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 27255947) is 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1cc(SCC(=O)N2CCN(c3ccccn3)CC2)nc2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is GOZOXNJTSANHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-16-14-20(23-18-7-3-2-6-17(16)18)27-15-21(26)25-12-10-24(11-13-25)19-8-4-5-9-22-19/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 378.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 27255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).