4-methoxy-7-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118225
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c12nc(sc1c(ccc2OC)C)NCCCN1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCCN1CCOCC1)C
• InChI: InChI=1S/C16H23N3O2S/c1-12-4-5-13(20-2)14-15(12)22-16(18-14)17-6-3-7-19-8-10-21-11-9-19/h4-5H,3,6-11H2,1-2H3,(H,17,18)
• InChIKey: UQBPTMAHOKXSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methoxy-7-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-methoxy-7-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987014
• PubChem SID: 162090044
• PubChem CID: 33680110

CALCULATED PROPERTIES

• Acid pKa: 16.826517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3220962
• LogD (pH = 7.4): 2.4175675
• Log P: 2.4863539
• Molar Refractivity: 90.2592 cm^3
• Polarizability: 35.408474 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.103

Product Information

• Purity: 95+%