5-(2H-1,3-benzodioxol-5-yl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

• ChemBase ID: 118475
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: C1(=NN=C(c2cc3c(OCO3)cc2)CS1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=NN=C(CS1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N4O2S/c1-2-12-13(20-9-19-12)7-10(1)11-8-21-14(17-16-11)18-5-3-15-4-6-18/h1-2,7,15H,3-6,8-9H2
• InChIKey: LCSNIHAOONEBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine dihydrochloride

Database IDs

• PubChem SID: 162106915
• PubChem CID: 45496776

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.963093
• LogD (pH = 7.4): -0.41652748
• Log P: 1.0173401
• Molar Refractivity: 81.6624 cm^3
• Polarizability: 31.43943 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.511

Product Information

• Purity: 95+%
• Salt Data: 2 HCl