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

• ChemBase ID: 117636
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1c(sc2c1c(ccc2)CC)NCCCN1CCOCC1
• Canonical SMILES: CCc1cccc2c1nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C16H23N3OS/c1-2-13-5-3-6-14-15(13)18-16(21-14)17-7-4-8-19-9-11-20-12-10-19/h3,5-6H,2,4,7-12H2,1H3,(H,17,18)
• InChIKey: UGYGDRSTYMHZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631820
• PubChem SID: 162102304
• PubChem CID: 45496630

CALCULATED PROPERTIES

• Acid pKa: 16.104265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9519107
• LogD (pH = 7.4): 3.0241978
• Log P: 3.0885937
• Molar Refractivity: 88.397 cm^3
• Polarizability: 34.73425 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.624

Product Information

• Purity: 95+%