4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one

C24H27N3O2S — CID 20856501

IUPAC4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CSc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIInChI=1S/C24H27N3O2S/c1-17-8-9-18(2)21(14-17)26-10-12-27(13-11-26)24(29)16-30-22-15-23(28)25(3)20-7-5-4-6-19(20)22/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyDHOPKRHZTJAKOF-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.60
Rot. Bonds4

About 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one

4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one (PubChem CID 20856501) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
PubChem CID20856501
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CSc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIInChI=1S/C24H27N3O2S/c1-17-8-9-18(2)21(14-17)26-10-12-27(13-11-26)24(29)16-30-22-15-23(28)25(3)20-7-5-4-6-19(20)22/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyDHOPKRHZTJAKOF-UHFFFAOYSA-N
XLogP3.60
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The IUPAC name of 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one (CID 20856501) is 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one.
What is the SMILES notation for 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The canonical SMILES for 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one is Cc1ccc(C)c(N2CCN(C(=O)CSc3cc(=O)n(C)c4ccccc34)CC2)c1.
What is the InChIKey of 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The InChIKey is DHOPKRHZTJAKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17-8-9-18(2)21(14-17)26-10-12-27(13-11-26)24(29)16-30-22-15-23(28)25(3)20-7-5-4-6-19(20)22/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one has a molecular weight of 421.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one is sourced from PubChem (CID 20856501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).