4-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 639436
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nnc(s2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-3-4-12(9-13(10)21-8-7-18-16(21)23)15(22)17-6-5-14-20-19-11(2)24-14/h3-4,9H,5-8H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: JRUSNJDIXJXOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31412554
• LogD (pH = 7.4): 0.31412867
• Log P: 0.3141287
• Molar Refractivity: 93.0685 cm^3
• Polarizability: 34.084965 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.87
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5