5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C17H24N3O+ — CID 11859836

IUPAC5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C[NH+]3[C@@H](C)CCC[C@@H]3C)n2)cc1
InChIInChI=1S/C17H23N3O/c1-12-7-9-15(10-8-12)17-18-16(21-19-17)11-20-13(2)5-4-6-14(20)3/h7-10,13-14H,4-6,11H2,1-3H3/p+1/t13-,14-/m0/s1
InChIKeyCQUMGLVPEKJJSI-KBPBESRZSA-O
MW286.40 g/mol
LogP2.39
Rot. Bonds3

About 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 11859836) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID11859836
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C[NH+]3[C@@H](C)CCC[C@@H]3C)n2)cc1
InChIInChI=1S/C17H23N3O/c1-12-7-9-15(10-8-12)17-18-16(21-19-17)11-20-13(2)5-4-6-14(20)3/h7-10,13-14H,4-6,11H2,1-3H3/p+1/t13-,14-/m0/s1
InChIKeyCQUMGLVPEKJJSI-KBPBESRZSA-O
XLogP2.39
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-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

Related Compounds

N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
CID 2951433
5-(2-cyclopropylethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 162262506
2-[[methyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 109397716
3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 6928940
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672034
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845872
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 43607543
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 28689919
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 11859836) is 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C[NH+]3[C@@H](C)CCC[C@@H]3C)n2)cc1.
What is the InChIKey of 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is CQUMGLVPEKJJSI-KBPBESRZSA-O. The full InChI is InChI=1S/C17H23N3O/c1-12-7-9-15(10-8-12)17-18-16(21-19-17)11-20-13(2)5-4-6-14(20)3/h7-10,13-14H,4-6,11H2,1-3H3/p+1/t13-,14-/m0/s1.
What are the key properties of 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 286.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 11859836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).