3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole

C22H21N3O2S — CID 50838864

IUPAC3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cc3nc(-c4cc(C)c(C)cc4C)cs3)n2)cc1
InChIInChI=1S/C22H21N3O2S/c1-13-9-15(3)18(10-14(13)2)19-12-28-21(23-19)11-20-24-22(25-27-20)16-5-7-17(26-4)8-6-16/h5-10,12H,11H2,1-4H3
InChIKeyPNYXWRKFPHNDBE-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.38
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 50838864) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID50838864
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cc3nc(-c4cc(C)c(C)cc4C)cs3)n2)cc1
InChIInChI=1S/C22H21N3O2S/c1-13-9-15(3)18(10-14(13)2)19-12-28-21(23-19)11-20-24-22(25-27-20)16-5-7-17(26-4)8-6-16/h5-10,12H,11H2,1-4H3
InChIKeyPNYXWRKFPHNDBE-UHFFFAOYSA-N
XLogP5.38
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53331379
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838821
3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838705
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331370
3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838653
5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 53134251
5-[(4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035897
5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 50838837
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 66379358
5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331371
7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one
CID 46395034
5-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838707

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole (CID 50838864) is 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(Cc3nc(-c4cc(C)c(C)cc4C)cs3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PNYXWRKFPHNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-9-15(3)18(10-14(13)2)19-12-28-21(23-19)11-20-24-22(25-27-20)16-5-7-17(26-4)8-6-16/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 391.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50838864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).