3-(2-amino-1,3-thiazol-4-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide

• ChemBase ID: 568892
• Molecular Formular: C12H20N4O4S2
• Molecular Mass: 348.4416
• Monoisotopic Mass: 348.09259714
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O4S2/c1-22(18,19)16-4-5-20-10(7-16)6-14-11(17)3-2-9-8-21-12(13)15-9/h8,10H,2-7H2,1H3,(H2,13,15)(H,14,17)
• InChIKey: QJZCZKDQEVZNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6189464
• LogD (pH = 7.4): -1.5586559
• Log P: -1.5578266
• Molar Refractivity: 82.2798 cm^3
• Polarizability: 32.50173 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -1.77
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 5