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

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Related Compounds

N-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350657
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63351048
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350963
3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63124252
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 102894580
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 63771150
cyclopropyl-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 62695171
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
5-[1-(azetidin-3-yl)ethyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 116682489
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292

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).