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

C17H24ClN3O — CID 120834202

IUPAC5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(CCc2noc(CC3CCCNCC3)n2)cc1
InChIInChI=1S/C17H23N3O.ClH/c1-2-5-14(6-3-1)8-9-16-19-17(21-20-16)13-15-7-4-11-18-12-10-15;/h1-3,5-6,15,18H,4,7-13H2;1H
InChIKeyVXJXWHZDQRMPEJ-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.21
Rot. Bonds5

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

5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120834202) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120834202
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(CCc2noc(CC3CCCNCC3)n2)cc1
InChIInChI=1S/C17H23N3O.ClH/c1-2-5-14(6-3-1)8-9-16-19-17(21-20-16)13-15-7-4-11-18-12-10-15;/h1-3,5-6,15,18H,4,7-13H2;1H
InChIKeyVXJXWHZDQRMPEJ-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120835096
3-benzyl-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62688942
3-(phenylsulfanylmethyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608667
3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077613
3-[(4-chlorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948432
3-(2-phenylethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911754
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
5-(piperidin-3-ylmethyl)-3-propyl-1,2,4-oxadiazole
CID 62689973
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839379
5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120893836

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride (CID 120834202) is 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(CCc2noc(CC3CCCNCC3)n2)cc1.
What is the InChIKey of 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is VXJXWHZDQRMPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.ClH/c1-2-5-14(6-3-1)8-9-16-19-17(21-20-16)13-15-7-4-11-18-12-10-15;/h1-3,5-6,15,18H,4,7-13H2;1H.
What are the key properties of 5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride?
5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 3.21, 5 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-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120834202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).