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

• ChemBase ID: 575492
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n1c(scc1CNCC(=O)NCc1ccc(NC(=O)C)cc1)N
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1csc(n1)N
• InChI: InChI=1S/C15H19N5O2S/c1-10(21)19-12-4-2-11(3-5-12)6-18-14(22)8-17-7-13-9-23-15(16)20-13/h2-5,9,17H,6-8H2,1H3,(H2,16,20)(H,18,22)(H,19,21)
• InChIKey: NFLCOYJNRNBHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide
• IUPAC Traditional name: 2-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238403
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3356742
• LogD (pH = 7.4): -0.11405294
• Log P: -0.015916388
• Molar Refractivity: 90.445 cm^3
• Polarizability: 33.84596 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.4
• LOG S: -2.6
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 7