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

• ChemBase ID: 118215
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1c(sc2c1c(ccc2)C)NCCCN1CCOCC1
• Canonical SMILES: Cc1cccc2c1nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C15H21N3OS/c1-12-4-2-5-13-14(12)17-15(20-13)16-6-3-7-18-8-10-19-11-9-18/h2,4-5H,3,6-11H2,1H3,(H,16,17)
• InChIKey: TVPVSLKHCCLGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987004
• PubChem SID: 162098512
• PubChem CID: 33680077

CALCULATED PROPERTIES

• Acid pKa: 16.13913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5043658
• LogD (pH = 7.4): 2.579211
• Log P: 2.644025
• Molar Refractivity: 83.796 cm^3
• Polarizability: 32.89102 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.149

Product Information

• Purity: 95+%