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

C8H13N3O — CID 84652759

IUPAC2-(azepan-4-yl)-1,3,4-oxadiazole
SMILESc1nnc(C2CCCNCC2)o1
InChIInChI=1S/C8H13N3O/c1-2-7(3-5-9-4-1)8-11-10-6-12-8/h6-7,9H,1-5H2
InChIKeyNXOSIBVQTTZLPB-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.93
Rot. Bonds1

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

2-(azepan-4-yl)-1,3,4-oxadiazole (PubChem CID 84652759) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(azepan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(azepan-4-yl)-1,3,4-oxadiazole
PubChem CID84652759
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-(azepan-4-yl)-1,3,4-oxadiazole
SMILESc1nnc(C2CCCNCC2)o1
InChIInChI=1S/C8H13N3O/c1-2-7(3-5-9-4-1)8-11-10-6-12-8/h6-7,9H,1-5H2
InChIKeyNXOSIBVQTTZLPB-UHFFFAOYSA-N
XLogP0.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-4-yl)-1,3,4-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

2-pyrrolidin-3-yl-1,3,4-oxadiazole;dihydrochloride
CID 162343207
2-[(2R)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
CID 162341596
5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole
CID 97179514
N-chloro-1-[4-(1,3,4-oxadiazol-2-yl)cyclohexyl]methanamine
CID 88577414
2-(1,3,4-oxadiazol-2-yl)morpholine
CID 105430222
4-(4-cyclohexylphenyl)azepane
CID 82300190
5-(azepan-4-yl)-3-ethyl-1,2,4-oxadiazole
CID 102548111
4-(furan-3-yl)azepane
CID 83262129
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
2,4-di(piperidin-3-yl)-1,3-oxazole
CID 115040991
4-pyridin-3-ylazepane
CID 83262248

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(azepan-4-yl)-1,3,4-oxadiazole (CID 84652759) is 2-(azepan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(azepan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(azepan-4-yl)-1,3,4-oxadiazole is c1nnc(C2CCCNCC2)o1.
What is the InChIKey of 2-(azepan-4-yl)-1,3,4-oxadiazole?
The InChIKey is NXOSIBVQTTZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-7(3-5-9-4-1)8-11-10-6-12-8/h6-7,9H,1-5H2.
What are the key properties of 2-(azepan-4-yl)-1,3,4-oxadiazole?
2-(azepan-4-yl)-1,3,4-oxadiazole has a molecular weight of 167.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 84652759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).