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

C22H24N4O2S — CID 3245726

IUPAC1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
SMILESCCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C22H24N4O2S/c1-2-26-18-8-4-3-7-17(18)19(15-21(26)27)29-16-22(28)25-13-11-24(12-14-25)20-9-5-6-10-23-20/h3-10,15H,2,11-14,16H2,1H3
InChIKeyUJJHJRHJIBQXFD-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.86
Rot. Bonds5

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

1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one (PubChem CID 3245726) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
PubChem CID3245726
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
SMILESCCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C22H24N4O2S/c1-2-26-18-8-4-3-7-17(18)19(15-21(26)27)29-16-22(28)25-13-11-24(12-14-25)20-9-5-6-10-23-20/h3-10,15H,2,11-14,16H2,1H3
InChIKeyUJJHJRHJIBQXFD-UHFFFAOYSA-N
XLogP2.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one
CID 136201717
2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide
CID 71601111
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
CID 71601251
1-{[(4-Methylphenyl)thio]acetyl}-4-(2-pyridinyl)piperazine
CID 974706
N-(5-fluoro-2-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
CID 4568965
(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478715
(E)-3-[4-(methylthio)phenyl]-1-[4-(2-pyridyl)piperazino]prop-2-en-1-one
CID 24241823
N-(3-methylphenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide
CID 4797946
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-pyridin-2-ylpropanamide
CID 126539469
N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 137371209
N-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]phenyl]acetamide
CID 164618028
1-[3-(4-Fluorophenyl)acryloyl]-4-(2-pyridinyl)piperazine
CID 801080

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
The IUPAC name of 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one (CID 3245726) is 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one.
What is the SMILES notation for 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
The canonical SMILES for 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one is CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
The InChIKey is UJJHJRHJIBQXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-2-26-18-8-4-3-7-17(18)19(15-21(26)27)29-16-22(28)25-13-11-24(12-14-25)20-9-5-6-10-23-20/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one?
1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one has a molecular weight of 408.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one is sourced from PubChem (CID 3245726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).