3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

C22H25N3O3S — CID 95116774

IUPAC3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-15(2)17-9-11-19(12-10-17)29(26,27)25-13-5-8-20(25)22-23-21(24-28-22)18-7-4-6-16(3)14-18/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3/t20-/m1/s1
InChIKeyOWYNMEGDYJKAGG-HXUWFJFHSA-N
MW411.53 g/mol
LogP4.69
Rot. Bonds5

About 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 95116774) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID95116774
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-15(2)17-9-11-19(12-10-17)29(26,27)25-13-5-8-20(25)22-23-21(24-28-22)18-7-4-6-16(3)14-18/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3/t20-/m1/s1
InChIKeyOWYNMEGDYJKAGG-HXUWFJFHSA-N
XLogP4.69
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
3-(3-methylphenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 42761038
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206284
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 95116774) is 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1cccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is OWYNMEGDYJKAGG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)17-9-11-19(12-10-17)29(26,27)25-13-5-8-20(25)22-23-21(24-28-22)18-7-4-6-16(3)14-18/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 411.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95116774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).