General Information of the Compound
Compound ID
CP0382754
Compound Name
N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
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Structure
Formula
C17H22N2OS
Molecular Weight
302.443
Canonical SMILES
CCCCCCNC(=O)c1sc(nc1C)-c1ccccc1
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InChI
InChI=1S/C17H22N2OS/c1-3-4-5-9-12-18-16(20)15-13(2)19-17(21-15)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,18,20)
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InChIKey
AEAGKFJKVJLNEL-UHFFFAOYSA-N
Physicochemical Property
logP
4.42862
Rotatable Bonds
7
Heavy Atom Count
21
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 9123860
ChEMBL ID
CHEMBL4468254
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000883 HTLA Homo sapiens (Human)  1
1
EC50 > 30000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000883 HTLA Homo sapiens (Human)  1
1
EC50 > 30000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS