3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole

C17H20N2O2 — CID 126815802

IUPAC3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1noc(C2CC23CCOCC3)n1
InChIInChI=1S/C17H20N2O2/c1-12-4-2-3-5-13(12)10-15-18-16(21-19-15)14-11-17(14)6-8-20-9-7-17/h2-5,14H,6-11H2,1H3
InChIKeyKPPZPCOTSQJMFT-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.25
Rot. Bonds3

About 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole

3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole (PubChem CID 126815802) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole
PubChem CID126815802
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1noc(C2CC23CCOCC3)n1
InChIInChI=1S/C17H20N2O2/c1-12-4-2-3-5-13(12)10-15-18-16(21-19-15)14-11-17(14)6-8-20-9-7-17/h2-5,14H,6-11H2,1H3
InChIKeyKPPZPCOTSQJMFT-UHFFFAOYSA-N
XLogP3.25
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole (CID 126815802) is 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole is Cc1ccccc1Cc1noc(C2CC23CCOCC3)n1.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole?
The InChIKey is KPPZPCOTSQJMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-4-2-3-5-13(12)10-15-18-16(21-19-15)14-11-17(14)6-8-20-9-7-17/h2-5,14H,6-11H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole?
3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole has a molecular weight of 284.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 126815802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).