5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide

• ChemBase ID: 287067
• Molecular Formular: C15H21N3O2S3
• Molecular Mass: 371.54114
• Monoisotopic Mass: 371.07958993
• SMILES: O=C(c1ccc(c2csc(SCC(O)CNC(C)(C)C)n2)s1)N
• Canonical SMILES: OC(CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C
• InChI: InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
• InChIKey: BHIAIPWSVYSKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: arotinolol
• Synonyms: 5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide

Database IDs

• CAS Number: 68377-92-4
• MDL Number: MFCD00865895
• PubChem SID: 180672598
• PubChem CID: 2239

CALCULATED PROPERTIES

• Acid pKa: 13.514852
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.67101836
• LogD (pH = 7.4): 0.1632817
• Log P: 2.537345
• Molar Refractivity: 96.7109 cm^3
• Polarizability: 38.704712 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%