General Information of the Compound
Compound ID
CP0549567
Compound Name
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-ethyl-6-methylphenyl)-1,3-thiazol-2-amine
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Structure
Formula
C17H19N3S2
Molecular Weight
329.494
Canonical SMILES
CCc1cccc(C)c1Nc1nc(cs1)-c1sc(C)nc1C
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InChI
InChI=1S/C17H19N3S2/c1-5-13-8-6-7-10(2)15(13)20-17-19-14(9-21-17)16-11(3)18-12(4)22-16/h6-9H,5H2,1-4H3,(H,19,20)
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InChIKey
STEKZMXUKSKLAZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.49786
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
37.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 126619420
ChEMBL ID
CHEMBL4456958
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 2800 nM
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