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

C20H16ClN3O2S — CID 53035917

IUPAC5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-12-22-17(11-27-12)14-4-6-15(7-5-14)20-23-19(26-24-20)10-13-3-8-18(25-2)16(21)9-13/h3-9,11H,10H2,1-2H3
InChIKeyWNEYFUCVFSSZNU-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.42
Rot. Bonds5

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

5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53035917) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53035917
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-12-22-17(11-27-12)14-4-6-15(7-5-14)20-23-19(26-24-20)10-13-3-8-18(25-2)16(21)9-13/h3-9,11H,10H2,1-2H3
InChIKeyWNEYFUCVFSSZNU-UHFFFAOYSA-N
XLogP5.42
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035897
5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035927
5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53331379
5-(2,4-dimethoxyphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112506
3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838653
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 50823187
4-(3-ethyl-4-methoxyphenyl)-2-methyl-1,3-thiazole
CID 116967837
5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4613970
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole (CID 53035917) is 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole is COc1ccc(Cc2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is WNEYFUCVFSSZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-12-22-17(11-27-12)14-4-6-15(7-5-14)20-23-19(26-24-20)10-13-3-8-18(25-2)16(21)9-13/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 397.89 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53035917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).