3-(2-amino-1,3-thiazol-4-yl)-N-[1-(4-methanesulfonylphenyl)propyl]propanamide

• ChemBase ID: 717523
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CCc2nc(sc2)N)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C16H21N3O3S2/c1-3-14(11-4-7-13(8-5-11)24(2,21)22)19-15(20)9-6-12-10-23-16(17)18-12/h4-5,7-8,10,14H,3,6,9H2,1-2H3,(H2,17,18)(H,19,20)
• InChIKey: XCJYQJCZDIIBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3030884
• LogD (pH = 7.4): 1.363379
• Log P: 1.3642081
• Molar Refractivity: 95.2028 cm^3
• Polarizability: 37.11176 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.35
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7