3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole

C14H17N3O3S — CID 42765424

IUPAC3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C3CCCN3S(C)(=O)=O)n2)c1
InChIInChI=1S/C14H17N3O3S/c1-10-5-3-6-11(9-10)13-15-14(20-16-13)12-7-4-8-17(12)21(2,18)19/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeyQLHYQHHRRYNBLH-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.14
Rot. Bonds3

About 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 42765424) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID42765424
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C3CCCN3S(C)(=O)=O)n2)c1
InChIInChI=1S/C14H17N3O3S/c1-10-5-3-6-11(9-10)13-15-14(20-16-13)12-7-4-8-17(12)21(2,18)19/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeyQLHYQHHRRYNBLH-UHFFFAOYSA-N
XLogP2.14
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124
3-(3-methylphenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 42761038
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
5-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridazin-3-yl-1,2,4-oxadiazole
CID 72882387
(2S)-N-cyclopentyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116675
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 42765424) is 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(C3CCCN3S(C)(=O)=O)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is QLHYQHHRRYNBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-5-3-6-11(9-10)13-15-14(20-16-13)12-7-4-8-17(12)21(2,18)19/h3,5-6,9,12H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 307.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 42765424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).