General Information of the Compound
Compound ID
CP0148059
Compound Name
N-benzyl-2-(4-methoxy-2-oxopyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
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Structure
Formula
C18H17N3O3S
Molecular Weight
355.419
Canonical SMILES
COc1ccn(-c2nc(C)c(s2)C(=O)NCc2ccccc2)c(=O)c1
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InChI
InChI=1S/C18H17N3O3S/c1-12-16(17(23)19-11-13-6-4-3-5-7-13)25-18(20-12)21-9-8-14(24-2)10-15(21)22/h3-10H,11H2,1-2H3,(H,19,23)
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InChIKey
QNEITNWZOMGSRC-UHFFFAOYSA-N
Physicochemical Property
logP
2.54102
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
73.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 24985101
SID: 56327040
ChEMBL ID
CHEMBL3104391
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 = 61 nM
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