3-[2-(5-acetylthiophen-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 521762
• Molecular Formular: C14H15N3O3S2
• Molecular Mass: 337.4172
• Monoisotopic Mass: 337.05548336
• SMILES: c1(NC(=O)CCNC(=O)Cc2cc(sc2)C(=O)C)nccs1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C14H15N3O3S2/c1-9(18)11-6-10(8-22-11)7-13(20)15-3-2-12(19)17-14-16-4-5-21-14/h4-6,8H,2-3,7H2,1H3,(H,15,20)(H,16,17,19)
• InChIKey: YGSQXCRTFNHQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-acetylthiophen-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(5-acetylthiophen-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-[(5-acetyl-3-thienyl)acetyl]-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9905939
• LogD (pH = 7.4): 0.99042064
• Log P: 0.9905972
• Molar Refractivity: 85.1202 cm^3
• Polarizability: 31.866816 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -2.03
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7