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

• ChemBase ID: 118219
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(nc2c(s1)cc(cc2)C)NCCCN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)NCCCN1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-12-3-4-13-14(11-12)20-15(17-13)16-5-2-6-18-7-9-19-10-8-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
• InChIKey: LCUUITMIXKVMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987008
• PubChem SID: 162091136
• PubChem CID: 33680090

CALCULATED PROPERTIES

• Acid pKa: 15.7071085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5170605
• LogD (pH = 7.4): 2.5810456
• Log P: 2.644025
• Molar Refractivity: 83.796 cm^3
• Polarizability: 32.88987 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.188

Product Information

• Purity: 95+%