General Information of the Compound
Compound ID
CP0466087
Compound Name
2-(1,4'-bipiperidin-1'-yl)-5-(1H-pyrazol-4-yl)-1,3,4-thiadiazole
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Structure
Formula
C15H22N6S
Molecular Weight
318.45
Canonical SMILES
C1CCN(CC1)C1CCN(CC1)c1nnc(s1)-c1cn[nH]c1
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InChI
InChI=1S/C15H22N6S/c1-2-6-20(7-3-1)13-4-8-21(9-5-13)15-19-18-14(22-15)12-10-16-17-11-12/h10-11,13H,1-9H2,(H,16,17)
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InChIKey
RPCFJVPSSRRMRE-UHFFFAOYSA-N
Physicochemical Property
logP
2.3829
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
60.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 135887269
SID: 93369449
ChEMBL ID
CHEMBL1641840
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 192 nM
   TI
   LI
   LO
   TS