2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H26FN3OS — CID 23084559

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3OS/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyIVAIRIXZYXTMKW-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.84
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 23084559) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID23084559
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3OS/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyIVAIRIXZYXTMKW-UHFFFAOYSA-N
XLogP3.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[3-[4-(2,6-dimethylphenyl)piperidin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-2-carboxamide
CID 70690760
JM-1232
CID 17755150
1-[4-(2-Fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 890857
2-[6-[4-(2-(1-Methylethyl)phenyl)-1-piperazinyl]-1-oxohexyl]isoindoline
CID 25108475
2-[4-(2,5-Dimethyl-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335876
2-[1-(3,4-Dimethyl-benzyl)-piperidin-4-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44336050
(2S)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-2-carboxamide
CID 70682351
(2S)-1-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-2-carboxamide
CID 70688697
N,N-Dimethyl-1-{3-[4-(2-methylphenyl)piperidin-1-yl]propanoyl}-2,3-dihydro-1H-indole-2-carboxamide
CID 70690755
1-[3-[4-(2-fluorophenyl)piperidin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-2-carboxamide
CID 70690758
N,N-dimethyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoyl]-2,3-dihydroindole-2-carboxamide
CID 70692894
(2S)-N,N-dimethyl-1-[3-[4-(2-methylphenyl)piperidin-1-yl]propanoyl]-2,3-dihydroindole-2-carboxamide
CID 70696991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 23084559) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IVAIRIXZYXTMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 411.55 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 23084559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).