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

• ChemBase ID: 116352
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(nc2c(s1)cc(cc2)CC)NCCN1CCOCC1
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-2-12-3-4-13-14(11-12)20-15(17-13)16-5-6-18-7-9-19-10-8-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
• InChIKey: FWJVUBGKOLQKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631696
• PubChem SID: 162101715
• PubChem CID: 45496424

CALCULATED PROPERTIES

• Acid pKa: 15.139632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1006434
• LogD (pH = 7.4): 2.9895995
• Log P: 3.028634
• Molar Refractivity: 83.5316 cm^3
• Polarizability: 32.889484 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.221

Product Information

• Purity: 95+%