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

• ChemBase ID: 117635
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(nc2c(s1)cc(cc2)CC)NCCCN1CCOCC1
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NCCCN1CCOCC1
• InChI: InChI=1S/C16H23N3OS/c1-2-13-4-5-14-15(12-13)21-16(18-14)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,2-3,6-11H2,1H3,(H,17,18)
• InChIKey: JCBDNAHRCUUDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631819
• PubChem SID: 162089862
• PubChem CID: 45496629

CALCULATED PROPERTIES

• Acid pKa: 15.701639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9640675
• LogD (pH = 7.4): 3.025962
• Log P: 3.0885937
• Molar Refractivity: 88.397 cm^3
• Polarizability: 34.733032 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.663

Product Information

• Purity: 95+%