N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 842207
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2nc(sc2)N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCc1csc(n1)N
• InChI: InChI=1S/C15H15N5O3S/c16-14-18-10(8-24-14)5-6-17-13(22)9-1-3-11(4-2-9)20-7-12(21)19-15(20)23/h1-4,8H,5-7H2,(H2,16,18)(H,17,22)(H,19,21,23)
• InChIKey: RYOMSSRSJLCMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064514
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0036403525
• LogD (pH = 7.4): 0.052810144
• Log P: 0.06280498
• Molar Refractivity: 87.8674 cm^3
• Polarizability: 32.68321 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.58
• LOG S: -2.53
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5