Basic information
- CAS
95847-70-4- Standard SMILES
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1- InChIKey
TZJUVVIWVWFLCD-UHFFFAOYSA-N- Molecular formula
- C19H23N5O3S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.1521606
Overview
1,1-dioxo-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,2-benzothiazol-3-one is a N-arylpiperazine.
Names & identifiers
- Preferred name
- Ipsapirone
- IUPAC
- 1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
- English name
- Ipsapirone
- Molecular formula
- C19H23N5O3S
- Molecular weight
- 401.48
Names & synonyms
IPSAPIRONE95847-70-4IpsapironaIpsapironum1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-oneDTXSID40456886J9B11MN0KDTXCID2025688TVX-Q-78211,2-Benzisothiazol-3(2H)-one, 2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, 1,1-dioxideisapirone1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
Show more names
Ipsapirone, 10 mM in DMSOBenzeneethanamine,5-chloro-α-methyl-1,2-benzisothiazol-3(2h)-one,2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-,1,1,2-Benzisothiazol-3(2H)-one, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, 1,1-dioxide
1,1-dioxo-2-(4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl)-1,2-benzothiazol-3-one1,1-Dioxo-2-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl)-1,2-dihydro-1lambda*6*-benzo(d)isothiazol-3-oneRefChem:1486732-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide2-[4-[4-(2-PYRIMIDINYL)-1-PIPERAZINYL]BUTYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE-1,1-DIOXIDETVX Q 7821CHEMBL8412HMS3268M06
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 95.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 638
Physicochemical properties
- Melting point
- 137 · 137-138°
- Boiling point
- 629.8 · 629.8±65.0 °C(Predicted)
- Density
- 1.345 · 1.345±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- 10 mM · Soluble to 10 mM in DMSO
- form
- Powder
- pka
- 7.69 · 7.69±0.10(Predicted)
- color
- White to off-white
- FDA UNII
- 6 J9B11MN0K · 6J9B11MN0K
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.
Endogenous compounds and drugs that bind to and activate SEROTONIN RECEPTORS. Many serotonin receptor agonists are used as ANTIDEPRESSANTS; ANXIOLYTICS; and in the treatment of MIGRAINE DISORDERS.
Applications
UsesAnti-anxiety agent .
UsesIpsapirone is a selective SR-1A agonist.
Suppliers31 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
2 records
Compound notes
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