3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium

C9H16N3O+ — CID 153277190

IUPAC3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium
SMILESCN1CCC(c2n[n+](C)co2)CC1
InChIInChI=1S/C9H16N3O/c1-11-5-3-8(4-6-11)9-10-12(2)7-13-9/h7-8H,3-6H2,1-2H3/q+1
InChIKeyXWBQPUKBTGQBFI-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.31
Rot. Bonds1

About 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium

3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium (PubChem CID 153277190) has the molecular formula C9H16N3O+ and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium.

Molecular Properties

Compound Name3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium
PubChem CID153277190
Molecular FormulaC9H16N3O+
Molecular Weight182.25 g/mol
Exact Mass182.13
IUPAC Name3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium
SMILESCN1CCC(c2n[n+](C)co2)CC1
InChIInChI=1S/C9H16N3O/c1-11-5-3-8(4-6-11)9-10-12(2)7-13-9/h7-8H,3-6H2,1-2H3/q+1
InChIKeyXWBQPUKBTGQBFI-UHFFFAOYSA-N
XLogP0.31
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(1-methylpiperidin-4-yl)-1,3-oxazole
CID 130653621
1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanamine
CID 115082202
3-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 21476662
[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 71778174
2-bromo-4-(1-methylpiperidin-4-yl)-1,3-oxazole
CID 115045486
5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyridin-2-amine
CID 146552518
2-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-5-yl]acetic acid
CID 115085180
1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-5-yl]propan-2-amine
CID 115085155
4-(2-cyclopropylpyrazol-3-yl)-1-methylpiperidine
CID 176692560
[2-(1-methylpyrrolidin-3-yl)-1,3-oxazol-4-yl]methanamine
CID 115082061
N-methyl-1-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 115077172
methane;1-methyl-4-(1-methylpiperidin-4-yl)piperidine
CID 158947160

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium?
The IUPAC name of 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium (CID 153277190) is 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium.
What is the SMILES notation for 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium?
The canonical SMILES for 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium is CN1CCC(c2n[n+](C)co2)CC1.
What is the InChIKey of 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium?
The InChIKey is XWBQPUKBTGQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O/c1-11-5-3-8(4-6-11)9-10-12(2)7-13-9/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium?
3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium has a molecular weight of 182.25 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 153277190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).