5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole

C21H18N6O2S — CID 46394306

IUPAC5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(Cn3nnc(-c4nc(-c5cccs5)no4)c3C)c(C)o2)cc1
InChIInChI=1S/C21H18N6O2S/c1-12-6-8-15(9-7-12)20-22-16(14(3)28-20)11-27-13(2)18(24-26-27)21-23-19(25-29-21)17-5-4-10-30-17/h4-10H,11H2,1-3H3
InChIKeyGNWBOAPKHIFDHW-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.69
Rot. Bonds5

About 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 46394306) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID46394306
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(Cn3nnc(-c4nc(-c5cccs5)no4)c3C)c(C)o2)cc1
InChIInChI=1S/C21H18N6O2S/c1-12-6-8-15(9-7-12)20-22-16(14(3)28-20)11-27-13(2)18(24-26-27)21-23-19(25-29-21)17-5-4-10-30-17/h4-10H,11H2,1-3H3
InChIKeyGNWBOAPKHIFDHW-UHFFFAOYSA-N
XLogP4.69
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 46394306) is 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1ccc(-c2nc(Cn3nnc(-c4nc(-c5cccs5)no4)c3C)c(C)o2)cc1.
What is the InChIKey of 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is GNWBOAPKHIFDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-12-6-8-15(9-7-12)20-22-16(14(3)28-20)11-27-13(2)18(24-26-27)21-23-19(25-29-21)17-5-4-10-30-17/h4-10H,11H2,1-3H3.
What are the key properties of 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 418.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46394306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).