General Information of the Compound
Compound ID
CP0496745
Compound Name
2-(1,4'-bipiperidin-1'-yl)-5-(2-chlorophenyl)-1,3,4-thiadiazole
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Structure
Formula
C18H23ClN4S
Molecular Weight
362.93
Canonical SMILES
Clc1ccccc1-c1nnc(s1)N1CCC(CC1)N1CCCCC1
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InChI
InChI=1S/C18H23ClN4S/c19-16-7-3-2-6-15(16)17-20-21-18(24-17)23-12-8-14(9-13-23)22-10-4-1-5-11-22/h2-3,6-7,14H,1,4-5,8-13H2
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InChIKey
KDMRMQQGRFCUEH-UHFFFAOYSA-N
Physicochemical Property
logP
4.3132
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
32.26
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 53326914
ChEMBL ID
CHEMBL1641849
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 = 69 nM
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   LI
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