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

C21H21N3O2 — CID 42585896

IUPAC(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1
InChIInChI=1S/C21H21N3O2/c1-13-4-7-16(8-5-13)20-22-21(26-23-20)17-11-19(25)24(12-17)18-9-6-14(2)10-15(18)3/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1
InChIKeyOTQZAMFPSWQHDX-KRWDZBQOSA-N
MW347.42 g/mol
LogP4.18
Rot. Bonds3

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

(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 42585896) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID42585896
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1
InChIInChI=1S/C21H21N3O2/c1-13-4-7-16(8-5-13)20-22-21(26-23-20)17-11-19(25)24(12-17)18-9-6-14(2)10-15(18)3/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1
InChIKeyOTQZAMFPSWQHDX-KRWDZBQOSA-N
XLogP4.18
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
(4R)-1-(3-chlorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 93492742
(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586113
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 46378623
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956804
4-[3-(2,3-dihydro-1H-inden-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 154838421
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
(4R)-1-(4-fluorophenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015858

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 42585896) is (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is Cc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1.
What is the InChIKey of (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is OTQZAMFPSWQHDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-4-7-16(8-5-13)20-22-21(26-23-20)17-11-19(25)24(12-17)18-9-6-14(2)10-15(18)3/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 42585896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).