2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-BROMOBENZO[D]THIAZOL-2-YL)ACETAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NYFUWCLZWMLGJQ-UHFFFAOYSA-N
Smiles CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(Br)cc5s4)cc3)N6CC(C)CC(C)C6
InChI
InChI=1S/C32H39BrN8OS/c1-19-11-20(2)16-40(15-19)30-37-29(38-31(39-30)41-17-21(3)12-22(4)18-41)23-5-8-25(9-6-23)34-14-28(42)36-32-35-26-10-7-24(33)13-27(26)43-32/h5-10,13,19-22,34H,11-12,14-18H2,1-4H3,(H,35,36,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39BrN8OS
Molecular Weight 663.67
AlogP 7.86
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 127.41
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2281663
PubChem 76308958
CONTENTS