3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride

C14H18ClN3O — CID 163331316

IUPAC3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride
SMILESCc1ccc(-c2noc(C3CCCC[NH2+]3)n2)cc1.[Cl-]
InChIInChI=1S/C14H17N3O.ClH/c1-10-5-7-11(8-6-10)13-16-14(18-17-13)12-4-2-3-9-15-12;/h5-8,12,15H,2-4,9H2,1H3;1H
InChIKeyQAMVRSLGYIMMIV-UHFFFAOYSA-N
MW279.77 g/mol
LogP-1.16
Rot. Bonds2

About 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride

3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride (PubChem CID 163331316) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride
PubChem CID163331316
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride
SMILESCc1ccc(-c2noc(C3CCCC[NH2+]3)n2)cc1.[Cl-]
InChIInChI=1S/C14H17N3O.ClH/c1-10-5-7-11(8-6-10)13-16-14(18-17-13)12-4-2-3-9-15-12;/h5-8,12,15H,2-4,9H2,1H3;1H
InChIKeyQAMVRSLGYIMMIV-UHFFFAOYSA-N
XLogP-1.16
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
CID 6946164
3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride
CID 131965082
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
cis-(1S,3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323133
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770489
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
1-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 126837717
1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
CID 154661036
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849680

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride?
The IUPAC name of 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride (CID 163331316) is 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride.
What is the SMILES notation for 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride?
The canonical SMILES for 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride is Cc1ccc(-c2noc(C3CCCC[NH2+]3)n2)cc1.[Cl-].
What is the InChIKey of 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride?
The InChIKey is QAMVRSLGYIMMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.ClH/c1-10-5-7-11(8-6-10)13-16-14(18-17-13)12-4-2-3-9-15-12;/h5-8,12,15H,2-4,9H2,1H3;1H.
What are the key properties of 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride?
3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride has a molecular weight of 279.77 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-piperidin-1-ium-2-yl-1,2,4-oxadiazole chloride is sourced from PubChem (CID 163331316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).