2,2'-(PIPERAZINE-1,4-DIYL)BIS(N-(1,3,4-THIADIAZOL-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 LIFNKPIYRRTDRL-UHFFFAOYSA-N
Smiles O=C(CN1CCN(CC(=O)Nc2nncs2)CC1)Nc3nncs3
InChI
InChI=1S/C12H16N8O2S2/c21-9(15-11-17-13-7-23-11)5-19-1-2-20(4-3-19)6-10(22)16-12-18-14-8-24-12/h7-8H,1-6H2,(H,15,17,21)(H,16,18,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N8O2S2
Molecular Weight 368.44
AlogP -1.5
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 172.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2295981
PubChem 76309396
CONTENTS