Molecular Details
DICL_CP_0310280
- 5-piperidin-4-yl-3H-1,3,4-oxadiazole-2-thione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310280
PubChem CID
Molecular Formula
C7H11N3OS Molecular Weight
185.252 g/mol
Synonyms/Alias
[5-(piperidin-4-yl)-1;3;4-oxadiazole-2-thiol; 1046203-51-3; 5-piperidin-4-yl-3H-1;3;4-oxadiazole-2-thione; CHEMBL456576; CHEMBL1186270; 5-Piperidin-4-yl-3H-[1;3;4]oxadiazol-2-thione Hydrochloride; BDB...
InChI Key
VALHDAVLBCMZCU-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3OS/c12-7-10-9-6(11-7)5-1-3-8-4-2-5/h5,8H,1-4H2,(H,10,12)
IUPAC Name
5-piperidin-4-yl-3H-1,3,4-oxadiazole-2-thione
CAS Number
15264-63-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 24 0 0 0 0 0 0 0 0999 V2000
-0.7562 -0.4732 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -0.6654 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 0.475...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 59000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
GABA Binding Site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
1
logP
1.1992
Complexity
46.5324
TPSA (Ų)
53.85
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
2