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

C17H23N3O — CID 106743401

IUPAC3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccc(Cc2noc(C3CCNC(C)C3)n2)cc1C
InChIInChI=1S/C17H23N3O/c1-11-4-5-14(8-12(11)2)10-16-19-17(21-20-16)15-6-7-18-13(3)9-15/h4-5,8,13,15,18H,6-7,9-10H2,1-3H3
InChIKeyNGQJLXVDBDNDHX-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.13
Rot. Bonds3

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

3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 106743401) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID106743401
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccc(Cc2noc(C3CCNC(C)C3)n2)cc1C
InChIInChI=1S/C17H23N3O/c1-11-4-5-14(8-12(11)2)10-16-19-17(21-20-16)15-6-7-18-13(3)9-15/h4-5,8,13,15,18H,6-7,9-10H2,1-3H3
InChIKeyNGQJLXVDBDNDHX-UHFFFAOYSA-N
XLogP3.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743251
cis-(1S,3R)-3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323312
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893889
3-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743359
3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743508
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
3-(3-methylbutyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743345
5-(2-methylpiperidin-4-yl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
CID 106743238
3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 107916321
3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743452
3-(3-fluoro-4-methylphenyl)-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120837142
4-[[5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 102780766

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 106743401) is 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is Cc1ccc(Cc2noc(C3CCNC(C)C3)n2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is NGQJLXVDBDNDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-11-4-5-14(8-12(11)2)10-16-19-17(21-20-16)15-6-7-18-13(3)9-15/h4-5,8,13,15,18H,6-7,9-10H2,1-3H3.
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 285.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106743401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).