5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride

C15H20ClN3O — CID 120835096

IUPAC5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(-c2noc(CC3CCCNCC3)n2)cc1
InChIInChI=1S/C15H19N3O.ClH/c1-2-6-13(7-3-1)15-17-14(19-18-15)11-12-5-4-9-16-10-8-12;/h1-3,6-7,12,16H,4-5,8-11H2;1H
InChIKeyYSWIYZUEWIBORM-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.09
Rot. Bonds3

About 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride

5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 120835096) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
PubChem CID120835096
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(-c2noc(CC3CCCNCC3)n2)cc1
InChIInChI=1S/C15H19N3O.ClH/c1-2-6-13(7-3-1)15-17-14(19-18-15)11-12-5-4-9-16-10-8-12;/h1-3,6-7,12,16H,4-5,8-11H2;1H
InChIKeyYSWIYZUEWIBORM-UHFFFAOYSA-N
XLogP3.09
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120834202
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839379
5-(piperidin-4-ylmethyl)-3-thiophen-3-yl-1,2,4-oxadiazole;hydrochloride
CID 119947859
3-(2-chlorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608442
3-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921243
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-phenyl-1,2,4-oxadiazole
CID 79609378
3-pyridin-3-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120836941
5-(cyclohexylmethyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 667308
3-(6-methyl-2-pyridinyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608887
5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120893836
3-(2-methylphenyl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 94540047

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride (CID 120835096) is 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(-c2noc(CC3CCCNCC3)n2)cc1.
What is the InChIKey of 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is YSWIYZUEWIBORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.ClH/c1-2-6-13(7-3-1)15-17-14(19-18-15)11-12-5-4-9-16-10-8-12;/h1-3,6-7,12,16H,4-5,8-11H2;1H.
What are the key properties of 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride?
5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 293.80 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120835096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).