N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 733376
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1c(scc1CNC(=O)CC(=O)Nc1ccc(cc1)C)N
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1csc(n1)N
• InChI: InChI=1S/C14H16N4O2S/c1-9-2-4-10(5-3-9)17-13(20)6-12(19)16-7-11-8-21-14(15)18-11/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,19)(H,17,20)
• InChIKey: MXAQKOFZJWXTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062335
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3222512
• LogD (pH = 7.4): 1.3529931
• Log P: 1.3534013
• Molar Refractivity: 82.4977 cm^3
• Polarizability: 30.414251 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.68
• LOG S: -2.0
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5