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

• ChemBase ID: 116360
• Molecular Formular: C15H18N4S
• Molecular Mass: 286.39522
• Monoisotopic Mass: 286.1252176
• SMILES: n1c(sc2c1c(ccc2C)C)NCCCn1cncc1
• Canonical SMILES: Cc1ccc(c2c1sc(n2)NCCCn1cncc1)C
• InChI: InChI=1S/C15H18N4S/c1-11-4-5-12(2)14-13(11)18-15(20-14)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
• InChIKey: VKIKLHWTEFRJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631704
• PubChem SID: 162101063
• PubChem CID: 45496432

CALCULATED PROPERTIES

• Acid pKa: 16.607933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.712641
• LogD (pH = 7.4): 3.1953225
• Log P: 3.2642293
• Molar Refractivity: 83.6841 cm^3
• Polarizability: 32.126377 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.744

Product Information

• Purity: 95+%