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

C22H23N3O4 — CID 41015909

IUPAC(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1OC
InChIInChI=1S/C22H23N3O4/c1-13-5-7-17(9-14(13)2)25-12-16(11-20(25)26)22-23-21(24-29-22)15-6-8-18(27-3)19(10-15)28-4/h5-10,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyPDJDSSMJSFIQSD-INIZCTEOSA-N
MW393.44 g/mol
LogP3.89
Rot. Bonds5

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

(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 41015909) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID41015909
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1OC
InChIInChI=1S/C22H23N3O4/c1-13-5-7-17(9-14(13)2)25-12-16(11-20(25)26)22-23-21(24-29-22)15-6-8-18(27-3)19(10-15)28-4/h5-10,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyPDJDSSMJSFIQSD-INIZCTEOSA-N
XLogP3.89
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 93492767
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586089
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
(4R)-1-(3,4-dimethoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015015
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956804
N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 46380460
4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 53206038
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 16956788

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (CID 41015909) is (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is COc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1OC.
What is the InChIKey of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is PDJDSSMJSFIQSD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-5-7-17(9-14(13)2)25-12-16(11-20(25)26)22-23-21(24-29-22)15-6-8-18(27-3)19(10-15)28-4/h5-10,16H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 41015909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).