3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H25N3O4S — CID 177241548

IUPAC3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4nc(C5CCOCC5)sc4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H25N3O4S/c31-22-9-8-21(25(32)28-22)30-15-19-14-18(6-7-20(19)27(30)33)23-24(16-4-2-1-3-5-16)35-26(29-23)17-10-12-34-13-11-17/h1-7,14,17,21H,8-13,15H2,(H,28,31,32)
InChIKeyQOSJSSWWTIXFAL-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.13
Rot. Bonds4

About 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241548) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241548
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4nc(C5CCOCC5)sc4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H25N3O4S/c31-22-9-8-21(25(32)28-22)30-15-19-14-18(6-7-20(19)27(30)33)23-24(16-4-2-1-3-5-16)35-26(29-23)17-10-12-34-13-11-17/h1-7,14,17,21H,8-13,15H2,(H,28,31,32)
InChIKeyQOSJSSWWTIXFAL-UHFFFAOYSA-N
XLogP4.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-cyclopropyl-5-phenyl-1,3-oxazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075390
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[3-oxo-6-(4-phenyl-1,3-oxazol-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075164
3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577537
3-[6-[2-(oxetan-3-ylmethyl)-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241492
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-(1-cyclobutyl-4,5-diphenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240802
3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241097

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241548) is 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nc(C5CCOCC5)sc4-c4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QOSJSSWWTIXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c31-22-9-8-21(25(32)28-22)30-15-19-14-18(6-7-20(19)27(30)33)23-24(16-4-2-1-3-5-16)35-26(29-23)17-10-12-34-13-11-17/h1-7,14,17,21H,8-13,15H2,(H,28,31,32).
What are the key properties of 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 487.58 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).