N-[2-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}morpholin-2-yl)ethyl]methanesulfonamide

• ChemBase ID: 617138
• Molecular Formular: C14H25N3O3S2
• Molecular Mass: 347.4966
• Monoisotopic Mass: 347.13373368
• SMILES: S(=O)(=O)(NCCC1OCCN(Cc2nc(cs2)C(C)C)C1)C
• Canonical SMILES: CC(c1csc(n1)CN1CCOC(C1)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C14H25N3O3S2/c1-11(2)13-10-21-14(16-13)9-17-6-7-20-12(8-17)4-5-15-22(3,18)19/h10-12,15H,4-9H2,1-3H3
• InChIKey: PRVZNSRRRLWJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}morpholin-2-yl)ethyl]methanesulfonamide
• IUPAC Traditional name: N-(2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl}ethyl)methanesulfonamide
• Synonyms: N-(2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29274026
• LogD (pH = 7.4): 0.43740302
• Log P: 0.43962207
• Molar Refractivity: 87.5337 cm^3
• Polarizability: 35.145626 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.11
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6