3-(2,5-dioxoimidazolidin-4-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase ID: 456740
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: N1C(=O)NC(C1=O)CCC(=O)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H17N5O3S/c1-9-4-2-3-5-10(9)8-13-20-21-16(25-13)18-12(22)7-6-11-14(23)19-15(24)17-11/h2-5,11H,6-8H2,1H3,(H,18,21,22)(H2,17,19,23,24)
• InChIKey: LEJXAGAPGMHTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• Synonyms: 3-(2,5-dioxoimidazolidin-4-yl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1297785
• LogD (pH = 7.4): 1.126827
• Log P: 1.129817
• Molar Refractivity: 93.616 cm^3
• Polarizability: 34.43632 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -3.28
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6