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

• ChemBase ID: 118218
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: n1c(sc2c1cc(cc2)OC)NCCCN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C15H21N3O2S/c1-19-12-3-4-14-13(11-12)17-15(21-14)16-5-2-6-18-7-9-20-10-8-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
• InChIKey: XOFJFUPGKWBRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987007
• PubChem SID: 162098624
• PubChem CID: 33680087

CALCULATED PROPERTIES

• Acid pKa: 15.746462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86188996
• LogD (pH = 7.4): 1.9124341
• Log P: 1.9729325
• Molar Refractivity: 85.218 cm^3
• Polarizability: 33.64215 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.846

Product Information

• Purity: 95+%