2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride

C12H14ClN3O2 — CID 67916351

IUPAC2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2nonc2c1)C1CCNCC1
InChIInChI=1S/C12H13N3O2.ClH/c16-12(8-3-5-13-6-4-8)9-1-2-10-11(7-9)15-17-14-10;/h1-2,7-8,13H,3-6H2;1H
InChIKeyRSLHEWITKZRKTE-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.83
Rot. Bonds2

About 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride

2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride (PubChem CID 67916351) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride
PubChem CID67916351
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2nonc2c1)C1CCNCC1
InChIInChI=1S/C12H13N3O2.ClH/c16-12(8-3-5-13-6-4-8)9-1-2-10-11(7-9)15-17-14-10;/h1-2,7-8,13H,3-6H2;1H
InChIKeyRSLHEWITKZRKTE-UHFFFAOYSA-N
XLogP1.83
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-azabicyclo[3.3.1]nonan-3-yl(2,1,3-benzoxadiazol-5-yl)methanone
CID 171945695
azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone
CID 57184043
(4-hydroxyphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 13180305
(1-methylbenzimidazol-5-yl)-piperidin-4-ylmethanone
CID 82341526
piperidin-4-yl(pyridin-3-yl)methanone;hydrochloride
CID 46736476
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
pyridin-4-yl(pyrrolidin-3-yl)methanone;dihydrochloride
CID 91623851
piperidin-4-yl-(4-trimethylsilyloxyphenyl)methanone
CID 167722571
2,1,3-benzoxadiazole-5-carboxamide
CID 22335030
(2-ethyl-3H-benzimidazol-5-yl)-piperidin-4-ylmethanone
CID 82499869
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
pyrrolidin-3-yl(quinolin-7-yl)methanone
CID 116568273

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride (CID 67916351) is 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride is Cl.O=C(c1ccc2nonc2c1)C1CCNCC1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride?
The InChIKey is RSLHEWITKZRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.ClH/c16-12(8-3-5-13-6-4-8)9-1-2-10-11(7-9)15-17-14-10;/h1-2,7-8,13H,3-6H2;1H.
What are the key properties of 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride?
2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride has a molecular weight of 267.72 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 67916351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).