4-ethoxy-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118216
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: n1c(sc2c1c(OCC)ccc2)NCCCN1CCOCC1
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C16H23N3O2S/c1-2-21-13-5-3-6-14-15(13)18-16(22-14)17-7-4-8-19-9-11-20-12-10-19/h3,5-6H,2,4,7-12H2,1H3,(H,17,18)
• InChIKey: NSKHZJSMUZUMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-ethoxy-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-ethoxy-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987005
• PubChem SID: 162102785
• PubChem CID: 33680080

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.341228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1792024
• LogD (pH = 7.4): 2.26302
• Log P: 2.3297403
• Molar Refractivity: 89.9666 cm^3
• Polarizability: 35.486877 Å^3
• Polar Surface Area: 46.62 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 2.148

Product Information

• Purity: 95+%