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

• ChemBase ID: 117628
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1c(sc2c1c(ccc2)CC)NCCN1CCOCC1
• Canonical SMILES: CCc1cccc2c1nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-2-12-4-3-5-13-14(12)17-15(20-13)16-6-7-18-8-10-19-11-9-18/h3-5H,2,6-11H2,1H3,(H,16,17)
• InChIKey: RYCULARFIOLIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631809
• PubChem SID: 162089515
• PubChem CID: 45496622

CALCULATED PROPERTIES

• Acid pKa: 15.508404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0852895
• LogD (pH = 7.4): 2.988089
• Log P: 3.028634
• Molar Refractivity: 83.5316 cm^3
• Polarizability: 32.890697 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.182

Product Information

• Purity: 95+%