2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide

• ChemBase ID: 372629
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c1(c(cc(s1)C)C(=O)NCCN1C(=O)NCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1cc(sc1NC(=O)C(C)(C)C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C16H24N4O3S/c1-10-9-11(13(24-10)19-14(22)16(2,3)4)12(21)17-5-7-20-8-6-18-15(20)23/h9H,5-8H2,1-4H3,(H,17,21)(H,18,23)(H,19,22)
• InChIKey: SNALCFQWYONTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.364895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2912464
• LogD (pH = 7.4): 2.290805
• Log P: 2.2912521
• Molar Refractivity: 93.8152 cm^3
• Polarizability: 34.923485 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -3.09
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6