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

C21H21N3O3 — CID 99742075

IUPAC(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3noc(-c4cc(C)cc(C)c4)n3)CC2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-13-8-14(2)10-15(9-13)21-22-20(23-27-21)16-11-19(25)24(12-16)17-4-6-18(26-3)7-5-17/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyAAIUKECGRQCWMS-INIZCTEOSA-N
MW363.42 g/mol
LogP3.88
Rot. Bonds4

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

(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 99742075) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID99742075
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3noc(-c4cc(C)cc(C)c4)n3)CC2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-13-8-14(2)10-15(9-13)21-22-20(23-27-21)16-11-19(25)24(12-16)17-4-6-18(26-3)7-5-17/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyAAIUKECGRQCWMS-INIZCTEOSA-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

4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 91906701
(4R)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 99741981
(4R)-1-(4-methoxyphenyl)-4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 95105709
(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99741958
1-(4-methoxyphenyl)-4-[5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 91906756
(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-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99742098
(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
4-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 91906768
(4S)-1-(4-chlorophenyl)-4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99741906
(4S)-4-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742091

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 99742075) is (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@@H](c3noc(-c4cc(C)cc(C)c4)n3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is AAIUKECGRQCWMS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-8-14(2)10-15(9-13)21-22-20(23-27-21)16-11-19(25)24(12-16)17-4-6-18(26-3)7-5-17/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)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-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 99742075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).