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

• ChemBase ID: 118172
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: n1c(sc2c1c(C(C)C)ccc2)NCc1ncccc1
• Canonical SMILES: CC(c1cccc2c1nc(s2)NCc1ccccn1)C
• InChI: InChI=1S/C16H17N3S/c1-11(2)13-7-5-8-14-15(13)19-16(20-14)18-10-12-6-3-4-9-17-12/h3-9,11H,10H2,1-2H3,(H,18,19)
• InChIKey: AMYVRTNWQTZALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986971
• PubChem SID: 162089882
• PubChem CID: 33679918

CALCULATED PROPERTIES

• Acid pKa: 14.149633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.098153
• LogD (pH = 7.4): 4.10371
• Log P: 4.1037817
• Molar Refractivity: 82.9201 cm^3
• Polarizability: 32.747505 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.626

Product Information

• Purity: 95+%