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

C20H15N3O4S — CID 53331371

IUPAC5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C20H15N3O4S/c1-24-15-5-3-2-4-13(15)20-22-18(27-23-20)9-19-21-14(10-28-19)12-6-7-16-17(8-12)26-11-25-16/h2-8,10H,9,11H2,1H3
InChIKeyLIIVELGMALKCFF-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.19
Rot. Bonds5

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

5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53331371) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53331371
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C20H15N3O4S/c1-24-15-5-3-2-4-13(15)20-22-18(27-23-20)9-19-21-14(10-28-19)12-6-7-16-17(8-12)26-11-25-16/h2-8,10H,9,11H2,1H3
InChIKeyLIIVELGMALKCFF-UHFFFAOYSA-N
XLogP4.19
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331370
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
5-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838707
3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838864
3-(3,4-dimethoxyphenyl)-5-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838705
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 53153686
N-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 70696152
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558505
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838821
2-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66373851

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 53331371) is 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is LIIVELGMALKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-24-15-5-3-2-4-13(15)20-22-18(27-23-20)9-19-21-14(10-28-19)12-6-7-16-17(8-12)26-11-25-16/h2-8,10H,9,11H2,1H3.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 393.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53331371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).