ipsapirone   Click here for help

GtoPdb Ligand ID: 42

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 95.09
Molecular weight 401.15
XLogP 1.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(CC1)c1ncccn1
Isomeric SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(CC1)c1ncccn1
InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
InChI Key TZJUVVIWVWFLCD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
International Nonproprietary Names Click here for help
INN number INN
5774 ipsapirone
Database Links Click here for help
Specialist databases
GPCRdb Ligand ipsapirone
Other databases
BindingDB Ligand 50005127
CAS Registry No. 95847-70-4 (source: Scifinder)
ChEMBL Ligand CHEMBL8412
GtoPdb PubChem SID 135650411
PubChem CID 56971
Search Google for chemical match using the InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TZJUVVIWVWFLCD
Search PubMed clinical trials ipsapirone
Search PubMed titles ipsapirone
Search PubMed titles/abstracts ipsapirone
UniChem Compound Search for chemical match using the InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
Wikipedia Ipsapirone

Product suppliers

View disclaimer

Tocris
Ipsapirone (links to external site)
Cat. No. 1869