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

• ChemBase ID: 117625
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: n1c(sc2c1c(C(C)C)ccc2)NCC1OCCC1
• Canonical SMILES: CC(c1cccc2c1nc(s2)NCC1CCCO1)C
• InChI: InChI=1S/C15H20N2OS/c1-10(2)12-6-3-7-13-14(12)17-15(19-13)16-9-11-5-4-8-18-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,16,17)
• InChIKey: SQMPRDKBKJEISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631804
• PubChem SID: 162102504
• PubChem CID: 45496619

CALCULATED PROPERTIES

• Acid pKa: 14.8504095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.929693
• LogD (pH = 7.4): 3.9340422
• Log P: 3.934098
• Molar Refractivity: 79.2413 cm^3
• Polarizability: 31.364923 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.68

Product Information

• Purity: 95+%