4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one

C21H21N3O4S — CID 3236948

IUPAC4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIInChI=1S/C21H21N3O4S/c1-22-16-6-3-2-5-15(16)18(13-19(22)25)29-14-20(26)23-8-10-24(11-9-23)21(27)17-7-4-12-28-17/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQYKKKKDXEWONTP-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.21
Rot. Bonds4

About 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one

4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one (PubChem CID 3236948) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
PubChem CID3236948
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIInChI=1S/C21H21N3O4S/c1-22-16-6-3-2-5-15(16)18(13-19(22)25)29-14-20(26)23-8-10-24(11-9-23)21(27)17-7-4-12-28-17/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQYKKKKDXEWONTP-UHFFFAOYSA-N
XLogP2.21
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one with MolForge

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Related Compounds

1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
CID 3236276
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
CID 20856501
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
CID 20856540
[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110801875
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2350113
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23966626
6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53107533
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
1-ethyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 38909999
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-propan-2-ylpropanamide
CID 108940840
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The IUPAC name of 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one (CID 3236948) is 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one.
What is the SMILES notation for 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The canonical SMILES for 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one is Cn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.
What is the InChIKey of 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The InChIKey is QYKKKKDXEWONTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-22-16-6-3-2-5-15(16)18(13-19(22)25)29-14-20(26)23-8-10-24(11-9-23)21(27)17-7-4-12-28-17/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one has a molecular weight of 411.48 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one is sourced from PubChem (CID 3236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).