3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

C16H19N3O3S — CID 90564387

IUPAC3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCCC2c2nc(C)no2)cc1
InChIInChI=1S/C16H19N3O3S/c1-12-5-7-14(8-6-12)9-11-23(20,21)19-10-3-4-15(19)16-17-13(2)18-22-16/h5-9,11,15H,3-4,10H2,1-2H3/b11-9+
InChIKeyYKJSSJHFHFAZCF-PKNBQFBNSA-N
MW333.41 g/mol
LogP2.82
Rot. Bonds4

About 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 90564387) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID90564387
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCCC2c2nc(C)no2)cc1
InChIInChI=1S/C16H19N3O3S/c1-12-5-7-14(8-6-12)9-11-23(20,21)19-10-3-4-15(19)16-17-13(2)18-22-16/h5-9,11,15H,3-4,10H2,1-2H3/b11-9+
InChIKeyYKJSSJHFHFAZCF-PKNBQFBNSA-N
XLogP2.82
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[1-[2-(4-methylphenyl)ethenylsulfonyl]azetidin-3-yl]-1,2,4-oxadiazole
CID 71960994
3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564332
3-methyl-5-[(2S)-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95824618
5-[1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 90564377
5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 56728123
1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861773
3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564352
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
5-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206215
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 95116698

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 90564387) is 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1ccc(/C=C/S(=O)(=O)N2CCCC2c2nc(C)no2)cc1.
What is the InChIKey of 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is YKJSSJHFHFAZCF-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12-5-7-14(8-6-12)9-11-23(20,21)19-10-3-4-15(19)16-17-13(2)18-22-16/h5-9,11,15H,3-4,10H2,1-2H3/b11-9+.
What are the key properties of 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 333.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90564387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).