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

C22H21N3O3S — CID 53134251

IUPAC5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2noc(Cc3nc(-c4cccc(OC)c4)cs3)n2)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-11-27-17-9-7-15(8-10-17)22-24-20(28-25-22)13-21-23-19(14-29-21)16-5-4-6-18(12-16)26-2/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyRXCRZQINKZOZSE-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.25
Rot. Bonds8

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

5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53134251) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
PubChem CID53134251
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2noc(Cc3nc(-c4cccc(OC)c4)cs3)n2)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-11-27-17-9-7-15(8-10-17)22-24-20(28-25-22)13-21-23-19(14-29-21)16-5-4-6-18(12-16)26-2/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyRXCRZQINKZOZSE-UHFFFAOYSA-N
XLogP5.25
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 50838837
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838821
3-(4-methoxyphenyl)-5-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838864
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
5-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 53331370
5-[(4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035897
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
3-(4-methylphenyl)-5-(3-propoxyphenyl)-1,2,4-oxadiazole
CID 46300212
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
3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole (CID 53134251) is 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole is CCCOc1ccc(-c2noc(Cc3nc(-c4cccc(OC)c4)cs3)n2)cc1.
What is the InChIKey of 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is RXCRZQINKZOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-11-27-17-9-7-15(8-10-17)22-24-20(28-25-22)13-21-23-19(14-29-21)16-5-4-6-18(12-16)26-2/h4-10,12,14H,3,11,13H2,1-2H3.
What are the key properties of 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 407.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53134251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).