General Information of the Compound
Compound ID
CP0090441
Compound Name
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]thiomorpholine
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Structure
Formula
C13H13FN2S2
Molecular Weight
280.393
Canonical SMILES
Fc1ccc(cc1)-c1csc(n1)N1CCSCC1
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InChI
InChI=1S/C13H13FN2S2/c14-11-3-1-10(2-4-11)12-9-18-13(15-12)16-5-7-17-8-6-16/h1-4,9H,5-8H2
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InChIKey
IPHXTOIAKFRZBQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5024
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
16.13
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 1490756
ChEMBL ID
CHEMBL1488607
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 = 1590 nM
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