3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole

C22H21N3O3S — CID 50838705

IUPAC3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cc3nc(-c4ccc(C)cc4C)cs3)n2)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-13-5-7-16(14(2)9-13)17-12-29-21(23-17)11-20-24-22(25-28-20)15-6-8-18(26-3)19(10-15)27-4/h5-10,12H,11H2,1-4H3
InChIKeyFDXDLIGPFPJKFB-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.08
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 50838705) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID50838705
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cc3nc(-c4ccc(C)cc4C)cs3)n2)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-13-5-7-16(14(2)9-13)17-12-29-21(23-17)11-20-24-22(25-28-20)15-6-8-18(26-3)19(10-15)27-4/h5-10,12H,11H2,1-4H3
InChIKeyFDXDLIGPFPJKFB-UHFFFAOYSA-N
XLogP5.08
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole with MolForge

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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
3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838653
3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838864
5-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838707
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331370
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838821
4-(2,4-dimethylphenyl)-2-(methoxymethyl)-1,3-thiazole
CID 116969941
5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331371
3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 46395038
3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55505939
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole (CID 50838705) is 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(Cc3nc(-c4ccc(C)cc4C)cs3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is FDXDLIGPFPJKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13-5-7-16(14(2)9-13)17-12-29-21(23-17)11-20-24-22(25-28-20)15-6-8-18(26-3)19(10-15)27-4/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 407.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50838705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).