5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole

C21H26N2O — CID 90444101

IUPAC5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCCCCN1C(c2ccc(C)cc2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C21H26N2O/c1-4-5-15-23-20(19-13-11-17(2)12-14-19)22-24-21(23,3)16-18-9-7-6-8-10-18/h6-14H,4-5,15-16H2,1-3H3
InChIKeyUJGOJGKEZFJFOQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.75
Rot. Bonds6

About 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole

5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 90444101) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID90444101
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCCCCN1C(c2ccc(C)cc2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C21H26N2O/c1-4-5-15-23-20(19-13-11-17(2)12-14-19)22-24-21(23,3)16-18-9-7-6-8-10-18/h6-14H,4-5,15-16H2,1-3H3
InChIKeyUJGOJGKEZFJFOQ-UHFFFAOYSA-N
XLogP4.75
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 90444101) is 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole is CCCCN1C(c2ccc(C)cc2)=NOC1(C)Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is UJGOJGKEZFJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-4-5-15-23-20(19-13-11-17(2)12-14-19)22-24-21(23,3)16-18-9-7-6-8-10-18/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 322.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90444101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).