1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one

C21H22N4O2S — CID 3236276

IUPAC1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C21H22N4O2S/c1-23-17-7-3-2-6-16(17)18(14-20(23)26)28-15-21(27)25-12-10-24(11-13-25)19-8-4-5-9-22-19/h2-9,14H,10-13,15H2,1H3
InChIKeyCBNWPEQPUJLGRN-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.37
Rot. Bonds4

About 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one

1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one (PubChem CID 3236276) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
PubChem CID3236276
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C21H22N4O2S/c1-23-17-7-3-2-6-16(17)18(14-20(23)26)28-15-21(27)25-12-10-24(11-13-25)19-8-4-5-9-22-19/h2-9,14H,10-13,15H2,1H3
InChIKeyCBNWPEQPUJLGRN-UHFFFAOYSA-N
XLogP2.37
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
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4-methyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
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2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
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N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
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1-ethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 20864364
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
The IUPAC name of 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one (CID 3236276) is 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one.
What is the SMILES notation for 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
The canonical SMILES for 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one is Cn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
The InChIKey is CBNWPEQPUJLGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-23-17-7-3-2-6-16(17)18(14-20(23)26)28-15-21(27)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 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one has a molecular weight of 394.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one is sourced from PubChem (CID 3236276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).