[3H]banyu (I)   

GtoPdb Ligand ID: 795

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 124.79
Molecular weight 480.06
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
Isomeric SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
InChI InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
InChI Key QOHFBKIKGAINLL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamid
Database Links
ChEMBL Ligand CHEMBL20921
GtoPdb PubChem SID 135651139
PubChem CID 9913085
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