methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride

C17H22ClN3O3 — CID 120841833

IUPACmethyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2noc(CCC3CCNCC3)n2)c1.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-22-17(21)14-4-2-3-13(11-14)16-19-15(23-20-16)6-5-12-7-9-18-10-8-12;/h2-4,11-12,18H,5-10H2,1H3;1H
InChIKeyVZWNREJGKSNYBJ-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.88
Rot. Bonds5

About methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride

methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride (PubChem CID 120841833) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
PubChem CID120841833
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Namemethyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2noc(CCC3CCNCC3)n2)c1.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-22-17(21)14-4-2-3-13(11-14)16-19-15(23-20-16)6-5-12-7-9-18-10-8-12;/h2-4,11-12,18H,5-10H2,1H3;1H
InChIKeyVZWNREJGKSNYBJ-UHFFFAOYSA-N
XLogP2.88
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921225
3-(4-ethylphenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62216212
5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120840531
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
N-methyl-2-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]acetamide;hydrochloride
CID 120841860
methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841816
3-(3,5-dichlorophenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 104880665
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-pyrrolidin-3-ylbenzamide
CID 119452479
N-[3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropanecarboxamide
CID 154862591
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557781
ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride (CID 120841833) is methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride is COC(=O)c1cccc(-c2noc(CCC3CCNCC3)n2)c1.Cl.
What is the InChIKey of methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The InChIKey is VZWNREJGKSNYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.ClH/c1-22-17(21)14-4-2-3-13(11-14)16-19-15(23-20-16)6-5-12-7-9-18-10-8-12;/h2-4,11-12,18H,5-10H2,1H3;1H.
What are the key properties of methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride is sourced from PubChem (CID 120841833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).