General Information of the Compound
Compound ID
CP0398858
Compound Name
4-(4-pyridin-2-yl-1,3-thiazol-2-yl)morpholine
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Structure
Formula
C12H13N3OS
Molecular Weight
247.323
Canonical SMILES
C1CN(CCO1)c1nc(cs1)-c1ccccn1
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InChI
InChI=1S/C12H13N3OS/c1-2-4-13-10(3-1)11-9-17-12(14-11)15-5-7-16-8-6-15/h1-4,9H,5-8H2
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InChIKey
NUKKJULAGVQQNK-UHFFFAOYSA-N
Physicochemical Property
logP
2.0417
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
38.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 118314642
ChEMBL ID
CHEMBL3323496
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 2580 nM
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