3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30N2O3S — CID 164988647

IUPAC3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(CCCC5CCC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H30N2O3S/c30-25-15-14-23(26(31)28-25)29-16-22-21(27(29)32)8-3-9-24(22)33-17-20-12-10-19(11-13-20)7-2-6-18-4-1-5-18/h3,8-13,18,23H,1-2,4-7,14-17H2,(H,28,30,31)
InChIKeyGNLJUXGDPJEMNH-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.86
Rot. Bonds8

About 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164988647) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164988647
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(CCCC5CCC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H30N2O3S/c30-25-15-14-23(26(31)28-25)29-16-22-21(27(29)32)8-3-9-24(22)33-17-20-12-10-19(11-13-20)7-2-6-18-4-1-5-18/h3,8-13,18,23H,1-2,4-7,14-17H2,(H,28,30,31)
InChIKeyGNLJUXGDPJEMNH-UHFFFAOYSA-N
XLogP4.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione 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

3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164983732
3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689429
3-[7-[[4-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689652
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689783
3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689923
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665344
3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689500
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164988647) is 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CCCC5CCC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GNLJUXGDPJEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c30-25-15-14-23(26(31)28-25)29-16-22-21(27(29)32)8-3-9-24(22)33-17-20-12-10-19(11-13-20)7-2-6-18-4-1-5-18/h3,8-13,18,23H,1-2,4-7,14-17H2,(H,28,30,31).
What are the key properties of 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 462.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).