3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

C24H25N3O2S — CID 177339753

IUPAC3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(Sc2ccc(C4=CCNCC4)cc2)C3)C(=O)N1
InChIInChI=1S/C24H25N3O2S/c28-23-8-7-22(24(29)26-23)18-1-2-19-14-27(15-20(19)13-18)30-21-5-3-16(4-6-21)17-9-11-25-12-10-17/h1-6,9,13,22,25H,7-8,10-12,14-15H2,(H,26,28,29)
InChIKeyJZCSGZVTKOUFGZ-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.61
Rot. Bonds4

About 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (PubChem CID 177339753) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
PubChem CID177339753
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(Sc2ccc(C4=CCNCC4)cc2)C3)C(=O)N1
InChIInChI=1S/C24H25N3O2S/c28-23-8-7-22(24(29)26-23)18-1-2-19-14-27(15-20(19)13-18)30-21-5-3-16(4-6-21)17-9-11-25-12-10-17/h1-6,9,13,22,25H,7-8,10-12,14-15H2,(H,26,28,29)
InChIKeyJZCSGZVTKOUFGZ-UHFFFAOYSA-N
XLogP3.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339747
3-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339773
3-[2-(2-chlorophenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339735
3-[2-(2-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339807
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
3-(5-piperidin-4-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 167293608
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
CID 177052361
CID 177052361
3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339778
4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid
CID 175555265
3-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-2,5-dione
CID 82113669

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (CID 177339753) is 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is O=C1CCC(c2ccc3c(c2)CN(Sc2ccc(C4=CCNCC4)cc2)C3)C(=O)N1.
What is the InChIKey of 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The InChIKey is JZCSGZVTKOUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-23-8-7-22(24(29)26-23)18-1-2-19-14-27(15-20(19)13-18)30-21-5-3-16(4-6-21)17-9-11-25-12-10-17/h1-6,9,13,22,25H,7-8,10-12,14-15H2,(H,26,28,29).
What are the key properties of 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione has a molecular weight of 419.55 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 177339753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).