2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-ETHOXYBENZO[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 GVDKWTRLQCYVTO-UHFFFAOYSA-N
Smiles CCOc1ccc2nc(NC(=O)CNc3ccc(cc3)c4nc(nc(n4)N5CC(C)CC(C)C5)N6CC(C)CC(C)C6)sc2c1
InChI
InChI=1S/C34H44N8O2S/c1-6-44-27-11-12-28-29(15-27)45-34(36-28)37-30(43)16-35-26-9-7-25(8-10-26)31-38-32(41-17-21(2)13-22(3)18-41)40-33(39-31)42-19-23(4)14-24(5)20-42/h7-12,15,21-24,35H,6,13-14,16-20H2,1-5H3,(H,36,37,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H44N8O2S
Molecular Weight 628.83
AlogP 7.45
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 136.63
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2281657
PubChem 76323516
CONTENTS