General Information of the Compound
Compound ID
CP0159132
Compound Name
N-benzyl-2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
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Structure
Formula
C22H22N4O2S
Molecular Weight
406.511
Canonical SMILES
Cc1nc(sc1C(=O)NCc1ccccc1)N1CCN(Cc2ccccc2)C1=O
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InChI
InChI=1S/C22H22N4O2S/c1-16-19(20(27)23-14-17-8-4-2-5-9-17)29-21(24-16)26-13-12-25(22(26)28)15-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,23,27)
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InChIKey
HXSWXRXBLJSSDO-UHFFFAOYSA-N
Physicochemical Property
logP
3.82372
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
65.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 25094597
SID: 56414201
ChEMBL ID
CHEMBL3104608
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: PT01587, Stearoyl-CoA desaturase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 53 nM
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