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

C21H21N3O3 — CID 99741958

IUPAC(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)no2)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-13-4-6-16(7-5-13)24-12-15(11-19(24)25)20-22-21(27-23-20)18-9-8-17(26-3)10-14(18)2/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyFGUPHLAFLLQZSO-HNNXBMFYSA-N
MW363.42 g/mol
LogP3.88
Rot. Bonds4

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

(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 99741958) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID99741958
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)no2)c(C)c1
InChIInChI=1S/C21H21N3O3/c1-13-4-6-16(7-5-13)24-12-15(11-19(24)25)20-22-21(27-23-20)18-9-8-17(26-3)10-14(18)2/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyFGUPHLAFLLQZSO-HNNXBMFYSA-N
XLogP3.88
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742075
(4S)-4-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742091
4-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 91906768
(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247
(4R)-1-(4-methoxyphenyl)-4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 95105709
(4R)-4-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 98777829
(4R)-4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742036
(4R)-1-(4-methylphenyl)-4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 94199968
1-(4-methylphenyl)-4-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 91906735
4-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91916847
(4S)-4-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 99742157
(4R)-4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 94200000

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 99741958) is (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one is COc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)no2)c(C)c1.
What is the InChIKey of (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is FGUPHLAFLLQZSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-4-6-16(7-5-13)24-12-15(11-19(24)25)20-22-21(27-23-20)18-9-8-17(26-3)10-14(18)2/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 363.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 99741958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).