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

• ChemBase ID: 118478
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: C1(=NN=C(CS1)c1ccc(cc1)OC)N1CCNCC1
• Canonical SMILES: COc1ccc(cc1)C1=NN=C(SC1)N1CCNCC1
• InChI: InChI=1S/C14H18N4OS/c1-19-12-4-2-11(3-5-12)13-10-20-14(17-16-13)18-8-6-15-7-9-18/h2-5,15H,6-10H2,1H3
• InChIKey: ANJNVOXLTPEWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106904
• PubChem CID: 45496779

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7439978
• LogD (pH = 7.4): -0.19743222
• Log P: 1.2364353
• Molar Refractivity: 82.3587 cm^3
• Polarizability: 31.473892 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: 2.762

Product Information

• Purity: 95+%
• Salt Data: 2 HCl