3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole

C14H18N3O+ — CID 9450127

IUPAC3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(C[NH+]3CCCCC3)n2)cc1
InChIInChI=1S/C14H17N3O/c1-3-7-12(8-4-1)14-15-13(18-16-14)11-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-11H2/p+1
InChIKeyRAVKWEKARDGYPQ-UHFFFAOYSA-O
MW244.32 g/mol
LogP1.31
Rot. Bonds3

About 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole

3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 9450127) has the molecular formula C14H18N3O+ and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID9450127
Molecular FormulaC14H18N3O+
Molecular Weight244.32 g/mol
Exact Mass244.14
IUPAC Name3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(C[NH+]3CCCCC3)n2)cc1
InChIInChI=1S/C14H17N3O/c1-3-7-12(8-4-1)14-15-13(18-16-14)11-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-11H2/p+1
InChIKeyRAVKWEKARDGYPQ-UHFFFAOYSA-O
XLogP1.31
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 8896457
5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131316
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8546312
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2214079
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 6928940
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
CID 9043524
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 66188094

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole (CID 9450127) is 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole is c1ccc(-c2noc(C[NH+]3CCCCC3)n2)cc1.
What is the InChIKey of 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is RAVKWEKARDGYPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O/c1-3-7-12(8-4-1)14-15-13(18-16-14)11-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-11H2/p+1.
What are the key properties of 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 244.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9450127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).