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

C20H17N3OS — CID 53035927

IUPAC5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1
InChIInChI=1S/C20H17N3OS/c1-13-3-5-15(6-4-13)11-19-22-20(23-24-19)17-9-7-16(8-10-17)18-12-25-14(2)21-18/h3-10,12H,11H2,1-2H3
InChIKeyLGLYPQAWINMQBG-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.07
Rot. Bonds4

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

5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53035927) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53035927
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1
InChIInChI=1S/C20H17N3OS/c1-13-3-5-15(6-4-13)11-19-22-20(23-24-19)17-9-7-16(8-10-17)18-12-25-14(2)21-18/h3-10,12H,11H2,1-2H3
InChIKeyLGLYPQAWINMQBG-UHFFFAOYSA-N
XLogP5.07
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035917
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
N,N-dimethyl-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 50769325
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
5-(3-methylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035902
5-(2-methylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035901
5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 50838837
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
5-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 50838821
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 38931913

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole (CID 53035927) is 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole is Cc1ccc(Cc2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LGLYPQAWINMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-3-5-15(6-4-13)11-19-22-20(23-24-19)17-9-7-16(8-10-17)18-12-25-14(2)21-18/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 347.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53035927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).