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

C16H21N3O — CID 63124252

IUPAC3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1noc(C2(C)CCNCC2)n1
InChIInChI=1S/C16H21N3O/c1-12-5-3-4-6-13(12)11-14-18-15(20-19-14)16(2)7-9-17-10-8-16/h3-6,17H,7-11H2,1-2H3
InChIKeyPCTNDIVZUKGHKT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.61
Rot. Bonds3

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

3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 63124252) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID63124252
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1noc(C2(C)CCNCC2)n1
InChIInChI=1S/C16H21N3O/c1-12-5-3-4-6-13(12)11-14-18-15(20-19-14)16(2)7-9-17-10-8-16/h3-6,17H,7-11H2,1-2H3
InChIKeyPCTNDIVZUKGHKT-UHFFFAOYSA-N
XLogP2.61
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 63124252) is 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole is Cc1ccccc1Cc1noc(C2(C)CCNCC2)n1.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is PCTNDIVZUKGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-5-3-4-6-13(12)11-14-18-15(20-19-14)16(2)7-9-17-10-8-16/h3-6,17H,7-11H2,1-2H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 271.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 63124252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).