3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole

C16H21N3O — CID 62594260

IUPAC3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(C)cc(Cc2noc(C3CCCNC3)n2)c1
InChIInChI=1S/C16H21N3O/c1-11-6-12(2)8-13(7-11)9-15-18-16(20-19-15)14-4-3-5-17-10-14/h6-8,14,17H,3-5,9-10H2,1-2H3
InChIKeyUPZQJGOAPRBLSH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.74
Rot. Bonds3

About 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole

3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole (PubChem CID 62594260) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
PubChem CID62594260
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(C)cc(Cc2noc(C3CCCNC3)n2)c1
InChIInChI=1S/C16H21N3O/c1-11-6-12(2)8-13(7-11)9-15-18-16(20-19-15)14-4-3-5-17-10-14/h6-8,14,17H,3-5,9-10H2,1-2H3
InChIKeyUPZQJGOAPRBLSH-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 62797882
3-ethyl-5-piperidin-3-yl-1,2,4-oxadiazole
CID 19886311
3-(2,2-dimethylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 96690532
N-methyl-1-(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 115077717
3-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 62795641
3-(2-phenylethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911754
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66030799
5-[(3R)-piperidin-3-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104911956
3-[(2-fluorophenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911758
3-(2-ethoxyethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 106814721

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole (CID 62594260) is 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole is Cc1cc(C)cc(Cc2noc(C3CCCNC3)n2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole?
The InChIKey is UPZQJGOAPRBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-6-12(2)8-13(7-11)9-15-18-16(20-19-15)14-4-3-5-17-10-14/h6-8,14,17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole?
3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole has a molecular weight of 271.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 62594260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).