tiospirone   Click here for help

GtoPdb Ligand ID: 101

Synonyms: BMY-13859 | BMY-13859-1 | tiospyrone
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 84.99
Molecular weight 440.22
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2c1cccc2
Isomeric SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2c1cccc2
InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
InChI Key ZFZPJDFBJFHYIV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
International Nonproprietary Names Click here for help
INN number INN
6035 tiospirone
Synonyms Click here for help
BMY-13859 | BMY-13859-1 | tiospyrone
Database Links Click here for help
BindingDB Ligand 50007692
CAS Registry No. 87691-91-6 (source: Scifinder)
ChEMBL Ligand CHEMBL35057
GtoPdb PubChem SID 135651264
PubChem CID 55752
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Wikipedia Tiospirone