3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N4O5S — CID 167738974

IUPAC3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC(S(=O)(=O)C5CNC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O5S/c25-18-4-3-17(19(26)22-18)24-9-13-2-1-12(5-16(13)20(24)27)8-23-10-15(11-23)30(28,29)14-6-21-7-14/h1-2,5,14-15,17,21H,3-4,6-11H2,(H,22,25,26)
InChIKeyFFTNDMYVGOKIBB-UHFFFAOYSA-N
MW432.50 g/mol
LogP-0.98
Rot. Bonds5

About 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167738974) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167738974
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CC(S(=O)(=O)C5CNC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O5S/c25-18-4-3-17(19(26)22-18)24-9-13-2-1-12(5-16(13)20(24)27)8-23-10-15(11-23)30(28,29)14-6-21-7-14/h1-2,5,14-15,17,21H,3-4,6-11H2,(H,22,25,26)
InChIKeyFFTNDMYVGOKIBB-UHFFFAOYSA-N
XLogP-0.98
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742520
3-[3-oxo-5-[(3-piperazin-1-ylsulfonylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726786
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954
3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720251
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723843
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171
3-[5-[[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741172

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167738974) is 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CC(S(=O)(=O)C5CNC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FFTNDMYVGOKIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-18-4-3-17(19(26)22-18)24-9-13-2-1-12(5-16(13)20(24)27)8-23-10-15(11-23)30(28,29)14-6-21-7-14/h1-2,5,14-15,17,21H,3-4,6-11H2,(H,22,25,26).
What are the key properties of 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.50 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(azetidin-3-ylsulfonyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167738974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).