4-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 117615
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: n1c(sc2c1c(C(C)C)ccc2)NCc1cnccc1
• Canonical SMILES: CC(c1cccc2c1nc(s2)NCc1cccnc1)C
• InChI: InChI=1S/C16H17N3S/c1-11(2)13-6-3-7-14-15(13)19-16(20-14)18-10-12-5-4-8-17-9-12/h3-9,11H,10H2,1-2H3,(H,18,19)
• InChIKey: BZMPTFAFZGGXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-isopropyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-isopropyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631790
• PubChem SID: 162102752
• PubChem CID: 45496610

CALCULATED PROPERTIES

• Acid pKa: 14.782561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9454763
• LogD (pH = 7.4): 4.0212417
• Log P: 4.02231
• Molar Refractivity: 83.4423 cm^3
• Polarizability: 32.7466 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.664

Product Information

• Purity: 95+%