1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C22H23N3O4S — CID 146138285

IUPAC1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCCN1C(=O)CC(c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)C1c1cccc(C)c1
InChIInChI=1S/C22H23N3O4S/c1-4-25-19(26)13-18(20(25)16-7-5-6-14(2)12-16)22-23-21(24-29-22)15-8-10-17(11-9-15)30(3,27)28/h5-12,18,20H,4,13H2,1-3H3
InChIKeyWBBUTKSNWXQUEV-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.53
Rot. Bonds5

About 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 146138285) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID146138285
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCCN1C(=O)CC(c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)C1c1cccc(C)c1
InChIInChI=1S/C22H23N3O4S/c1-4-25-19(26)13-18(20(25)16-7-5-6-14(2)12-16)22-23-21(24-29-22)15-8-10-17(11-9-15)30(3,27)28/h5-12,18,20H,4,13H2,1-3H3
InChIKeyWBBUTKSNWXQUEV-UHFFFAOYSA-N
XLogP3.53
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 119041784
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
(3S)-4-cyclopentyl-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 100660221
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354
2-(3-methylphenyl)-1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 98042119
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 146138285) is 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is CCN1C(=O)CC(c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)C1c1cccc(C)c1.
What is the InChIKey of 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is WBBUTKSNWXQUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-25-19(26)13-18(20(25)16-7-5-6-14(2)12-16)22-23-21(24-29-22)15-8-10-17(11-9-15)30(3,27)28/h5-12,18,20H,4,13H2,1-3H3.
What are the key properties of 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 425.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 146138285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).