N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 596555
• Molecular Formular: C15H15N3OS2
• Molecular Mass: 317.4291
• Monoisotopic Mass: 317.06565412
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Sc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H15N3OS2/c19-14(13-7-10-3-1-2-4-12(10)21-13)17-8-11-9-20-15-16-5-6-18(11)15/h1-4,9,13H,5-8H2,(H,17,19)
• InChIKey: OEQRDHBDAUVQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9482855
• LogD (pH = 7.4): 1.4864566
• Log P: 1.5003952
• Molar Refractivity: 89.1354 cm^3
• Polarizability: 33.680656 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.24
• LOG S: -2.57
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3