5,7-dimethyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118223
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1c(sc2c1cc(cc2C)C)NCCCN1CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C16H23N3OS/c1-12-10-13(2)15-14(11-12)18-16(21-15)17-4-3-5-19-6-8-20-9-7-19/h10-11H,3-9H2,1-2H3,(H,17,18)
• InChIKey: BLKSQHCDBVCOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,7-dimethyl-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 5,7-dimethyl-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987012
• PubChem SID: 162090157
• PubChem CID: 33680103

CALCULATED PROPERTIES

• Acid pKa: 16.183983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0276697
• LogD (pH = 7.4): 3.0951908
• Log P: 3.1574464
• Molar Refractivity: 88.8372 cm^3
• Polarizability: 34.655903 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.521

Product Information

• Purity: 95+%