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

• ChemBase ID: 118480
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: C1(=NN=C(c2occc2)CS1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=NN=C(CS1)c1ccco1
• InChI: InChI=1S/C11H14N4OS/c1-2-10(16-7-1)9-8-17-11(14-13-9)15-5-3-12-4-6-15/h1-2,7,12H,3-6,8H2
• InChIKey: NVMWDEOKBWEGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106905
• PubChem CID: 45496781

CALCULATED PROPERTIES

• Acid pKa: 19.313255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5260792
• LogD (pH = 7.4): -0.9795143
• Log P: 0.45435318
• Molar Refractivity: 68.2864 cm^3
• Polarizability: 25.845297 Å^3
• Polar Surface Area: 53.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.171

Product Information

• Purity: 95+%
• Salt Data: 2 HCl