4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one

C23H24ClN3O2S — CID 20856540

IUPAC4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C23H24ClN3O2S/c1-25-20-13-18(24)7-8-19(20)21(14-22(25)28)30-16-23(29)27-11-9-26(10-12-27)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyYJHIGLANYIMNOR-UHFFFAOYSA-N
MW441.98 g/mol
LogP3.63
Rot. Bonds5

About 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one (PubChem CID 20856540) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
PubChem CID20856540
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C23H24ClN3O2S/c1-25-20-13-18(24)7-8-19(20)21(14-22(25)28)30-16-23(29)27-11-9-26(10-12-27)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyYJHIGLANYIMNOR-UHFFFAOYSA-N
XLogP3.63
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one with MolForge

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Related Compounds

4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
CID 3236948
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058959
1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
CID 3236276
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone
CID 113213106
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
CID 18669091
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one (CID 20856540) is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one is Cn1c(=O)cc(SCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one?
The InChIKey is YJHIGLANYIMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-25-20-13-18(24)7-8-19(20)21(14-22(25)28)30-16-23(29)27-11-9-26(10-12-27)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one?
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one has a molecular weight of 441.98 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one is sourced from PubChem (CID 20856540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).