General Information of the Compound
Compound ID
CP0454761
Compound Name
5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one
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Structure
Formula
C20H25N5OS
Molecular Weight
383.521
Canonical SMILES
O=C1Cc2cc(ccc2N1)-c1nnc(s1)N1CCC(CC1)N1CCCCC1
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InChI
InChI=1S/C20H25N5OS/c26-18-13-15-12-14(4-5-17(15)21-18)19-22-23-20(27-19)25-10-6-16(7-11-25)24-8-2-1-3-9-24/h4-5,12,16H,1-3,6-11,13H2,(H,21,26)
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InChIKey
OVRVPUNPWUSLMQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.1544
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
61.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 45377917
SID: 93369455
ChEMBL ID
CHEMBL2031611
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 = 64.4 nM
   TI
   LI
   LO
   TS