General Information of the Compound
Compound ID
CP0109570
Compound Name
2-(1,4'-bipiperidin-1'-yl)-5-(3-chloro-5-methoxyphenyl)-1,3,4-thiadiazole
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Structure
Formula
C19H25ClN4OS
Molecular Weight
392.956
Canonical SMILES
COc1cc(Cl)cc(c1)-c1nnc(s1)N1CCC(CC1)N1CCCCC1
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InChI
InChI=1S/C19H25ClN4OS/c1-25-17-12-14(11-15(20)13-17)18-21-22-19(26-18)24-9-5-16(6-10-24)23-7-3-2-4-8-23/h11-13,16H,2-10H2,1H3
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InChIKey
AJIVZQVIMWGUQU-UHFFFAOYSA-N
Physicochemical Property
logP
4.3218
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
41.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 51003381
SID: 117686627
ChEMBL ID
CHEMBL1641831
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 = 12 nM
   TI
   LI
   LO
   TS