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

C16H21N3O — CID 103972133

IUPAC3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(-c2nc(C3CCCCCN3)no2)c1
InChIInChI=1S/C16H21N3O/c1-11-8-12(2)10-13(9-11)16-18-15(19-20-16)14-6-4-3-5-7-17-14/h8-10,14,17H,3-7H2,1-2H3
InChIKeyDXVHWUOHXGPSOG-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.56
Rot. Bonds2

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

3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole (PubChem CID 103972133) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
PubChem CID103972133
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(-c2nc(C3CCCCCN3)no2)c1
InChIInChI=1S/C16H21N3O/c1-11-8-12(2)10-13(9-11)16-18-15(19-20-16)14-6-4-3-5-7-17-14/h8-10,14,17H,3-7H2,1-2H3
InChIKeyDXVHWUOHXGPSOG-UHFFFAOYSA-N
XLogP3.56
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methyl-4-pyridinyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 106753992
5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 97345748
5-(3,4-dimethoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916810
3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
CID 103972121
5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812597
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
3-(azepan-2-yl)-5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazole
CID 114560805
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146
5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 103619120

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole (CID 103972133) is 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole is Cc1cc(C)cc(-c2nc(C3CCCCCN3)no2)c1.
What is the InChIKey of 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole?
The InChIKey is DXVHWUOHXGPSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-8-12(2)10-13(9-11)16-18-15(19-20-16)14-6-4-3-5-7-17-14/h8-10,14,17H,3-7H2,1-2H3.
What are the key properties of 3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole has a molecular weight of 271.36 g/mol, XLogP of 3.56, 2 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-(3,5-dimethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103972133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).