N-(6-amino-1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)acetamide

• ChemBase ID: 271443
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)CN1CCOCC1
• Canonical SMILES: O=C(Nc1nc2c(s1)cc(cc2)N)CN1CCOCC1
• InChI: InChI=1S/C13H16N4O2S/c14-9-1-2-10-11(7-9)20-13(15-10)16-12(18)8-17-3-5-19-6-4-17/h1-2,7H,3-6,8,14H2,(H,15,16,18)
• InChIKey: QCIBIQQBYOJCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)acetamide
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)acetamide
• Synonyms: N-(6-amino-1,3-benzothiazol-2-yl)-2-morpholin-4-ylacetamide

Database IDs

• MDL Number: MFCD09735582
• PubChem SID: 164327353
• PubChem CID: 16788817

CALCULATED PROPERTIES

• Acid pKa: 10.581937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81700605
• LogD (pH = 7.4): 0.8783877
• Log P: 0.8795042
• Molar Refractivity: 78.6689 cm^3
• Polarizability: 30.505632 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.355

Product Information

• Purity: 95%