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4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one

C23H31N3O2S — CID 3240229

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
SMILESCCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3
InChIKeyZOILQSINXFCIAF-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.59
Rot. Bonds5

About 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one

4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one (PubChem CID 3240229) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one.

Molecular Properties

Compound Name4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
PubChem CID3240229
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
SMILESCCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3
InChIKeyZOILQSINXFCIAF-UHFFFAOYSA-N
XLogP3.59
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
The IUPAC name of 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one (CID 3240229) is 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one.
What is the SMILES notation for 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
The canonical SMILES for 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one is CCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
The InChIKey is ZOILQSINXFCIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3.
What are the key properties of 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one has a molecular weight of 413.59 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one is sourced from PubChem (CID 3240229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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