3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

C16H21N3O2 — CID 103972211

IUPAC3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2nc(C3CCCCCN3)no2)c1
InChIInChI=1S/C16H21N3O2/c1-20-13-7-5-6-12(10-13)11-15-18-16(19-21-15)14-8-3-2-4-9-17-14/h5-7,10,14,17H,2-4,8-9,11H2,1H3
InChIKeyQUKXLYFAUKXAAM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.87
Rot. Bonds4

About 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 103972211) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID103972211
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2nc(C3CCCCCN3)no2)c1
InChIInChI=1S/C16H21N3O2/c1-20-13-7-5-6-12(10-13)11-15-18-16(19-21-15)14-8-3-2-4-9-17-14/h5-7,10,14,17H,2-4,8-9,11H2,1H3
InChIKeyQUKXLYFAUKXAAM-UHFFFAOYSA-N
XLogP2.87
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 23000756
5-[2-(4-methoxyphenyl)ethyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60917370
5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317448
2-[(3-methoxyphenyl)methyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 82665656
5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
5-(2-phenoxyethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916955
5-[(3-methoxyphenyl)methyl]-2-piperidin-2-yl-1,3-oxazole;dihydrochloride
CID 75485547
5-[(2-fluorophenyl)methyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916537
3-(azepan-2-yl)-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 75484118
5-(2-phenylethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317905
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61353308

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 103972211) is 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is COc1cccc(Cc2nc(C3CCCCCN3)no2)c1.
What is the InChIKey of 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is QUKXLYFAUKXAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-20-13-7-5-6-12(10-13)11-15-18-16(19-21-15)14-8-3-2-4-9-17-14/h5-7,10,14,17H,2-4,8-9,11H2,1H3.
What are the key properties of 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 287.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103972211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).