4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase ID: 723788
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: N1(C(=O)CN(C(=O)CCc2nc(sc2)N)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H22N4O2S/c1-12-7-13(2)9-15(8-12)22-6-5-21(10-17(22)24)16(23)4-3-14-11-25-18(19)20-14/h7-9,11H,3-6,10H2,1-2H3,(H2,19,20)
• InChIKey: IDJWAWIWMQNHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• Synonyms: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-(3,5-dimethylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6545548
• LogD (pH = 7.4): 1.7148451
• Log P: 1.7156742
• Molar Refractivity: 98.1317 cm^3
• Polarizability: 36.955105 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.32
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4