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

• ChemBase ID: 117633
• Molecular Formular: C15H20ClN3OS
• Molecular Mass: 325.8568
• Monoisotopic Mass: 325.10156096
• SMILES: n1c2c(c(ccc2sc1NCCCN1CCOCC1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1C)nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C15H20ClN3OS/c1-11-12(16)3-4-13-14(11)18-15(21-13)17-5-2-6-19-7-9-20-10-8-19/h3-4H,2,5-10H2,1H3,(H,17,18)
• InChIKey: NINPWRJLVXCETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-4-methyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 5-chloro-4-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631817
• PubChem SID: 162091101
• PubChem CID: 45496627

CALCULATED PROPERTIES

• Acid pKa: 16.212845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1039374
• LogD (pH = 7.4): 3.1824899
• Log P: 3.2480698
• Molar Refractivity: 88.6008 cm^3
• Polarizability: 34.759632 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.739

Product Information

• Purity: 95+%