3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole

C13H15N3O3S — CID 120841276

IUPAC3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C13H15N3O3S/c1-20(17,18)11-4-2-9(3-5-11)12-15-13(19-16-12)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m1/s1
InChIKeyBVTNXTSNHSHCMK-SNVBAGLBSA-N
MW293.35 g/mol
LogP1.22
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 120841276) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID120841276
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C13H15N3O3S/c1-20(17,18)11-4-2-9(3-5-11)12-15-13(19-16-12)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m1/s1
InChIKeyBVTNXTSNHSHCMK-SNVBAGLBSA-N
XLogP1.22
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine
CID 128744634
3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917701
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
3-(4-fluoro-3-methylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838743
N-methyl-5-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 155022146
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
3-(4-piperidin-1-ylphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841552
3-(6-methoxy-3-pyridinyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840977

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 120841276) is 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is BVTNXTSNHSHCMK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-20(17,18)11-4-2-9(3-5-11)12-15-13(19-16-12)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 293.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 120841276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).