2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H28FN3OS — CID 141093093

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2S
InChIInChI=1S/C23H28FN3OS/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/h4-7,12-13,21,23,29H,8-11,14H2,1-3H3
InChIKeyOBQKSAZGTZQVNW-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.10
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 141093093) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID141093093
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2S
InChIInChI=1S/C23H28FN3OS/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/h4-7,12-13,21,23,29H,8-11,14H2,1-3H3
InChIKeyOBQKSAZGTZQVNW-UHFFFAOYSA-N
XLogP4.10
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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
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
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
7-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-2-propyl-2,3-dihydro-1H-isoindol-1-one
CID 6619484
2-(2,5-Dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 41342600
(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one
CID 68921469
(3,4-Dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 141093093) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2S.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OBQKSAZGTZQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3OS/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/h4-7,12-13,21,23,29H,8-11,14H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 413.56 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 141093093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).