5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride

C21H25ClN4O2 — CID 120840531

IUPAC5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1cncc(COc2cccc(-c3noc(CCC4CCNCC4)n3)c2)c1
InChIInChI=1S/C21H24N4O2.ClH/c1-4-18(13-19(5-1)26-15-17-3-2-10-23-14-17)21-24-20(27-25-21)7-6-16-8-11-22-12-9-16;/h1-5,10,13-14,16,22H,6-9,11-12,15H2;1H
InChIKeyLYUQFPQAHGIPMQ-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.06
Rot. Bonds7

About 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride

5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120840531) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120840531
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1cncc(COc2cccc(-c3noc(CCC4CCNCC4)n3)c2)c1
InChIInChI=1S/C21H24N4O2.ClH/c1-4-18(13-19(5-1)26-15-17-3-2-10-23-14-17)21-24-20(27-25-21)7-6-16-8-11-22-12-9-16;/h1-5,10,13-14,16,22H,6-9,11-12,15H2;1H
InChIKeyLYUQFPQAHGIPMQ-UHFFFAOYSA-N
XLogP4.06
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

3-[3-(pyridin-3-ylmethoxy)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840442
3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921225
3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 120839426
methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841833
3-(2-phenylmethoxyphenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 120839849
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
3-pyridin-3-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120836941
5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 138044059
N-[2-[3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 120839869
3-(4-ethylphenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62216212
3-(3,5-dichlorophenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 104880665

Frequently Asked Questions

What is the IUPAC name of 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 120840531) is 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride is Cl.c1cncc(COc2cccc(-c3noc(CCC4CCNCC4)n3)c2)c1.
What is the InChIKey of 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is LYUQFPQAHGIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c1-4-18(13-19(5-1)26-15-17-3-2-10-23-14-17)21-24-20(27-25-21)7-6-16-8-11-22-12-9-16;/h1-5,10,13-14,16,22H,6-9,11-12,15H2;1H.
What are the key properties of 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120840531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).