3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one

C22H23ClN4O2S — CID 46324941

IUPAC3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one
SMILESCCn1c(=O)c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C22H23ClN4O2S/c1-2-27-19-9-4-3-8-18(19)24-21(22(27)29)30-15-20(28)26-12-10-25(11-13-26)17-7-5-6-16(23)14-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyXZTYQMKFWNOADD-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.51
Rot. Bonds5

About 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one

3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one (PubChem CID 46324941) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one.

Molecular Properties

Compound Name3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one
PubChem CID46324941
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one
SMILESCCn1c(=O)c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C22H23ClN4O2S/c1-2-27-19-9-4-3-8-18(19)24-21(22(27)29)30-15-20(28)26-12-10-25(11-13-26)17-7-5-6-16(23)14-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyXZTYQMKFWNOADD-UHFFFAOYSA-N
XLogP3.51
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-ethylquinoxalin-2-one
CID 50808145
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 3573553
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55400920
N-[(4-chlorophenyl)methyl]-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 46324939
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26696092
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831134
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one?
The IUPAC name of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one (CID 46324941) is 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one.
What is the SMILES notation for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one?
The canonical SMILES for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one is CCn1c(=O)c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21.
What is the InChIKey of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one?
The InChIKey is XZTYQMKFWNOADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-2-27-19-9-4-3-8-18(19)24-21(22(27)29)30-15-20(28)26-12-10-25(11-13-26)17-7-5-6-16(23)14-17/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one?
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one has a molecular weight of 442.97 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one is sourced from PubChem (CID 46324941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).