2-(1-(4-Piperonyl)piperazinyl)benzothiazole
Basic information
- CAS
155106-73-3- Standard SMILES
c1ccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1- InChIKey
BYHKGNWKJMGHGE-UHFFFAOYSA-N- Molecular formula
- C19H19N3O2S
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.11979803
Overview
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1,3-benzothiazole is a N-arylpiperazine.
Names & identifiers
- Preferred name
- 2-(1-(4-Piperonyl)piperazinyl)benzothiazole
- IUPAC
- 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
- English name
- 2-(1-(4-piperonyl)piperazinyl)benzothiazole
- Molecular formula
- C19H19N3O2S
- Molecular weight
- 353.44
Names & synonyms
155106-73-32-[1-(4-PIPERONYL)PIPERAZINYL]BENZOTHIAZOLE2-(1-(4-Piperonyl)piperazinyl)benzothiazolePPB benzothiazoleVB-20B7VB20B7DTXSID30165813RefChem:83802DTXCID3088304VB 20B72-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole2-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)benzo[d]thiazole
Show more names
CHEMBL249092-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1,3-benzothiazole2-{4-[(1,3-dioxaindan-5-yl)methyl]piperazin-1-yl}-1,3-benzothiazole2-PpbtBenzothiazole, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-Benzothiazole, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-Tocris-07362-(4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl)benzothiazole
Database identifiers
- CAS
155106-73-3- PubChem CID
- 127902
- DTXSID
DTXSID30165813- ChEMBL
CHEMBL24909- ChEBI
CHEBI:113557- Nikkaji
- J590.122G
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 460
Physicochemical properties
- Boiling point
- 501.7 · 501.7±60.0 °C(Predicted)
- Density
- 1.364 · 1.364±0.06 g/cm3(Predicted)
- solubility
- 10 mM · Soluble to 10 mM in DMSO with gentle warming
- pka
- 6.68 · 6.68±0.10(Predicted)
- form
- White solid.
Chemistry & industry
Applications
Uses2-[1-(4-Piperonyl)piperazinyl]benzothiazole is a SR-4 agonist with moderate activity as a SR-3 antagonist.
Additional notes
DefinitionChEBI: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1,3-benzothiazole is a N-arylpiperazine.
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Compound notes
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