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

• ChemBase ID: 582205
• Molecular Formular: C12H20N4O4S2
• Molecular Mass: 348.4416
• Monoisotopic Mass: 348.09259714
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCCC(=O)Nc1nccs1)C
• Canonical SMILES: O=C(Nc1nccs1)CCNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O4S2/c1-22(18,19)16-5-6-20-10(9-16)8-13-3-2-11(17)15-12-14-4-7-21-12/h4,7,10,13H,2-3,5-6,8-9H2,1H3,(H,14,15,17)
• InChIKey: NUXUUHFZXWBKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.777285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.168934
• LogD (pH = 7.4): -2.7171905
• Log P: -1.2249194
• Molar Refractivity: 83.0724 cm^3
• Polarizability: 32.869263 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -3.0
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6