5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride

C22H31Cl2N5O2 — CID 19959298

IUPAC5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(Cc2ccccc2)CC1)c1noc(C2CN3CCC2CC3)n1
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(20-24-22(29-25-20)19-15-27-10-6-17(19)7-11-27)23-18-8-12-26(13-9-18)14-16-4-2-1-3-5-16;;/h1-5,17-19H,6-15H2,(H,23,28);2*1H
InChIKeyPTKKNYZWGMIWIF-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.12
Rot. Bonds5

About 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride

5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride (PubChem CID 19959298) has the molecular formula C22H31Cl2N5O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride
PubChem CID19959298
Molecular FormulaC22H31Cl2N5O2
Molecular Weight468.43 g/mol
Exact Mass467.19
IUPAC Name5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(Cc2ccccc2)CC1)c1noc(C2CN3CCC2CC3)n1
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(20-24-22(29-25-20)19-15-27-10-6-17(19)7-11-27)23-18-8-12-26(13-9-18)14-16-4-2-1-3-5-16;;/h1-5,17-19H,6-15H2,(H,23,28);2*1H
InChIKeyPTKKNYZWGMIWIF-UHFFFAOYSA-N
XLogP3.12
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692501
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261
2-anilino-N-(1-benzylpiperidin-4-yl)benzamide
CID 27673255
N-(1-benzylpiperidin-4-yl)-5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxamide
CID 53119628
N-(1-benzylpiperidin-4-yl)-6-methylpyridine-2-carboxamide
CID 31926879
N-[(3R)-1-benzylpyrrolidin-3-yl]isoquinoline-1-carboxamide
CID 95254725
N-(1-benzylpiperidin-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 51254704
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-(1-benzylpiperidin-4-yl)-6-phenylpyridine-2-carboxamide
CID 117082142
2-amino-N-(1-benzylpiperidin-4-yl)pyridine-3-carboxamide
CID 110451976
N-(1-benzylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162651161

Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride?
The IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride (CID 19959298) is 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride.
What is the SMILES notation for 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride?
The canonical SMILES for 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCN(Cc2ccccc2)CC1)c1noc(C2CN3CCC2CC3)n1.
What is the InChIKey of 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride?
The InChIKey is PTKKNYZWGMIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.2ClH/c28-21(20-24-22(29-25-20)19-15-27-10-6-17(19)7-11-27)23-18-8-12-26(13-9-18)14-16-4-2-1-3-5-16;;/h1-5,17-19H,6-15H2,(H,23,28);2*1H.
What are the key properties of 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride?
5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 19959298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).