N4-ISOPROPYL-3-((3-METHOXYPHENYLTHIO)METHYL)-N5-PROPYLISOXAZOLE-4,5-DICARBOXAMIDE

/static/temp/default.svg Search structure
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 NRIXFIYQTWLKDP-UHFFFAOYSA-N
Smiles CCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NC(C)C
InChI
InChI=1S/C19H25N3O4S/c1-5-9-20-19(24)17-16(18(23)21-12(2)3)15(22-26-17)11-27-14-8-6-7-13(10-14)25-4/h6-8,10,12H,5,9,11H2,1-4H3,(H,20,24)(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25N3O4S
Molecular Weight 391.48
AlogP 2.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 118.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2229878
PubChem 76322374
CONTENTS