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

• ChemBase ID: 117634
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCCCN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1C)nc(s2)NCCCN1CCOCC1
• InChI: InChI=1S/C16H23N3OS/c1-12-4-5-14-15(13(12)2)18-16(21-14)17-6-3-7-19-8-10-20-11-9-19/h4-5H,3,6-11H2,1-2H3,(H,17,18)
• InChIKey: NJGXHYNHNHEGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631818
• PubChem SID: 162102506
• PubChem CID: 45496628

CALCULATED PROPERTIES

• Acid pKa: 16.205515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0077422
• LogD (pH = 7.4): 3.0915737
• Log P: 3.1574464
• Molar Refractivity: 88.8372 cm^3
• Polarizability: 34.653862 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.445

Product Information

• Purity: 95+%