bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate

C24H36N6O6 — CID 23047505

IUPACbis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate
SMILESC[NH+]1CCC(c2nc(C3CC3)no2)CC1.C[NH+]1CCC(c2nc(C3CC3)no2)CC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C11H17N3O.C2H2O4/c2*1-14-6-4-9(5-7-14)11-12-10(13-15-11)8-2-3-8;3-1(4)2(5)6/h2*8-9H,2-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyYMSOEGGMXWMUFB-UHFFFAOYSA-N
MW504.59 g/mol
LogP-2.84
Rot. Bonds4

About bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate

bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate (PubChem CID 23047505) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate.

Molecular Properties

Compound Namebis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate
PubChem CID23047505
Molecular FormulaC24H36N6O6
Molecular Weight504.59 g/mol
Exact Mass504.27
IUPAC Namebis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate
SMILESC[NH+]1CCC(c2nc(C3CC3)no2)CC1.C[NH+]1CCC(c2nc(C3CC3)no2)CC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C11H17N3O.C2H2O4/c2*1-14-6-4-9(5-7-14)11-12-10(13-15-11)8-2-3-8;3-1(4)2(5)6/h2*8-9H,2-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyYMSOEGGMXWMUFB-UHFFFAOYSA-N
XLogP-2.84
TPSA166.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(5-(1-methylpiperidin-1-ium-4-yl)-3-propyl-1,2,4-oxadiazole);oxalate
CID 23047521
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 65391078
4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345383
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
CID 56766304
5-(azetidin-3-yl)-3-cyclopropyl-1,2,4-oxadiazole;hydrochloride
CID 71778975
4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65395750
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-methylamino]propanoic acid
CID 83834968
[4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79525079
(2S)-2-[(3S)-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-N,N-dimethylpropanamide
CID 95780548
1-[(3R)-3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 129377258
(3S)-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-ethylpyrrolidine-1-carboxamide
CID 164640738
3-methyl-1-[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 91918755

Frequently Asked Questions

What is the IUPAC name of bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate?
The IUPAC name of bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate (CID 23047505) is bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate.
What is the SMILES notation for bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate?
The canonical SMILES for bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate is C[NH+]1CCC(c2nc(C3CC3)no2)CC1.C[NH+]1CCC(c2nc(C3CC3)no2)CC1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate?
The InChIKey is YMSOEGGMXWMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17N3O.C2H2O4/c2*1-14-6-4-9(5-7-14)11-12-10(13-15-11)8-2-3-8;3-1(4)2(5)6/h2*8-9H,2-7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate?
bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate has a molecular weight of 504.59 g/mol, XLogP of -2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclopropyl-5-(1-methylpiperidin-1-ium-4-yl)-1,2,4-oxadiazole);oxalate is sourced from PubChem (CID 23047505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).