3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole

C17H23N3O — CID 104541145

IUPAC3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
SMILESCCC(c1ccccc1)c1nc(C2CCCCCN2)no1
InChIInChI=1S/C17H23N3O/c1-2-14(13-9-5-3-6-10-13)17-19-16(20-21-17)15-11-7-4-8-12-18-15/h3,5-6,9-10,14-15,18H,2,4,7-8,11-12H2,1H3
InChIKeyLCFARKGGPNSGNX-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.82
Rot. Bonds4

About 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole

3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole (PubChem CID 104541145) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
PubChem CID104541145
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
SMILESCCC(c1ccccc1)c1nc(C2CCCCCN2)no1
InChIInChI=1S/C17H23N3O/c1-2-14(13-9-5-3-6-10-13)17-19-16(20-21-17)15-11-7-4-8-12-18-15/h3,5-6,9-10,14-15,18H,2,4,7-8,11-12H2,1H3
InChIKeyLCFARKGGPNSGNX-UHFFFAOYSA-N
XLogP3.82
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-pentan-3-yl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916536
5-butan-2-yl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317308
5-benzyl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 23000756
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
5-(2-phenoxyethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916955
N-methyl-1-(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 115081093
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317448
N,N-dimethyl-1-(3-piperidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 63189531
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757
5-(2-phenylethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317905
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole (CID 104541145) is 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole is CCC(c1ccccc1)c1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole?
The InChIKey is LCFARKGGPNSGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-14(13-9-5-3-6-10-13)17-19-16(20-21-17)15-11-7-4-8-12-18-15/h3,5-6,9-10,14-15,18H,2,4,7-8,11-12H2,1H3.
What are the key properties of 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole has a molecular weight of 285.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(1-phenylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104541145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).