2-(2,2-dimethylpropanamido)-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide

• ChemBase ID: 582880
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(c(cc(s1)C)C(=O)NCCc1nc[nH]c1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1cc(sc1NC(=O)C(C)(C)C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H22N4O2S/c1-10-7-12(14(23-10)20-15(22)16(2,3)4)13(21)18-6-5-11-8-17-9-19-11/h7-9H,5-6H2,1-4H3,(H,17,19)(H,18,21)(H,20,22)
• InChIKey: GIWXXCKNOWZSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.364858
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4624913
• LogD (pH = 7.4): 3.1991224
• Log P: 3.2515955
• Molar Refractivity: 91.6651 cm^3
• Polarizability: 34.135323 Å^3
• Polar Surface Area: 86.88 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: 2.0
• LOG S: -3.35
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6