2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione

C20H17N3O5S — CID 91811089

IUPAC2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
SMILESCS(=O)(=O)CCC(c1nc(-c2ccccc2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O5S/c1-29(26,27)12-11-16(18-21-17(22-28-18)13-7-3-2-4-8-13)23-19(24)14-9-5-6-10-15(14)20(23)25/h2-10,16H,11-12H2,1H3
InChIKeyYMWHEKIPFFXMHZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.51
Rot. Bonds6

About 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione

2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione (PubChem CID 91811089) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
PubChem CID91811089
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
SMILESCS(=O)(=O)CCC(c1nc(-c2ccccc2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O5S/c1-29(26,27)12-11-16(18-21-17(22-28-18)13-7-3-2-4-8-13)23-19(24)14-9-5-6-10-15(14)20(23)25/h2-10,16H,11-12H2,1H3
InChIKeyYMWHEKIPFFXMHZ-UHFFFAOYSA-N
XLogP2.51
TPSA110.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 91811115
2-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
CID 91811119
2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
CID 100666950
2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 42563753
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 168516715
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 107502076
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 63345406
3-methylsulfonyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43095881

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione (CID 91811089) is 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione is CS(=O)(=O)CCC(c1nc(-c2ccccc2)no1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The InChIKey is YMWHEKIPFFXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-29(26,27)12-11-16(18-21-17(22-28-18)13-7-3-2-4-8-13)23-19(24)14-9-5-6-10-15(14)20(23)25/h2-10,16H,11-12H2,1H3.
What are the key properties of 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione has a molecular weight of 411.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 91811089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).