2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 127847
• Molecular Formular: C19H23N5O3S
• Molecular Mass: 401.48262
• Monoisotopic Mass: 401.15216062
• SMILES: O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
• Canonical 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
• InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: ipsapirone
• Synonyms: Ipsapirone

Database IDs

• CAS Number: 95847-70-4
• PubChem SID: 162222165
• PubChem CID: 56971
• CHEMBL: 8412
• Chemspider ID: 51365
• IUPHAR ligand ID: 42
• Unique Ingredient Identifier: 6J9B11MN0K
• Wikipedia Title: Ipsapirone

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.12128123
• LogD (pH = 7.4): 1.5730779
• Log P: 1.761972
• Molar Refractivity: 107.979 cm^3
• Polarizability: 41.083443 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Half Life: 1.3-2.7 hours
• Legal Status: Uncontrolled