(6-{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 2274
• Molecular Formular: C23H27BrN2OS
• Molecular Mass: 459.44228
• Monoisotopic Mass: 458.10274649
• SMILES: CN(CCCCCCOc1ccc2c(snc2c2ccc(Br)cc2)c1)CC=C
• Canonical SMILES: C=CCN(CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C
• InChI: InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
• InChIKey: UCIDPJLYUKNYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: C23H27BrN2OS
• Synonyms: N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine

Database IDs

• PubChem SID: 46504525; 160965727
• PubChem CID: 445992

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.538401
• LogD (pH = 7.4): 4.891022
• Log P: 6.8989534
• Molar Refractivity: 122.9773 cm^3
• Polarizability: 49.59833 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.6
• LOG S: -5.88
• Solubility (Water): 6.02e-04 g/l

DETAILS

DrugBank - DB02544

Drug information: experimental