ipsapirone   

GtoPdb Ligand ID: 42

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
International Nonproprietary Names
INN number INN
5774 ipsapirone
Database Links
BindingDB Ligand 50005127
CAS Registry No. 95847-70-4 (source: Scifinder)
ChEMBL Ligand CHEMBL8412
GtoPdb PubChem SID 135650411
PubChem CID 56971
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Wikipedia Ipsapirone

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Tocris
Ipsapirone
Cat. No. 1869