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

C21H21N3O5 — CID 41015081

IUPAC(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3nc(-c4ccc(OC)cc4OC)no3)CC2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-26-15-6-4-14(5-7-15)24-12-13(10-19(24)25)21-22-20(23-29-21)17-9-8-16(27-2)11-18(17)28-3/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1
InChIKeyLTMOSXKDCXJRKA-ZDUSSCGKSA-N
MW395.42 g/mol
LogP3.28
Rot. Bonds6

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

(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 41015081) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID41015081
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3nc(-c4ccc(OC)cc4OC)no3)CC2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-26-15-6-4-14(5-7-15)24-12-13(10-19(24)25)21-22-20(23-29-21)17-9-8-16(27-2)11-18(17)28-3/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1
InChIKeyLTMOSXKDCXJRKA-ZDUSSCGKSA-N
XLogP3.28
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 40775412
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955996
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 53083530
(4S)-1-(4-methoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015022
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4R)-1-(4-methoxyphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41015060
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 46390867
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 41015081) is (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@@H](c3nc(-c4ccc(OC)cc4OC)no3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is LTMOSXKDCXJRKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-26-15-6-4-14(5-7-15)24-12-13(10-19(24)25)21-22-20(23-29-21)17-9-8-16(27-2)11-18(17)28-3/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 395.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 41015081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).