N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 858092
• Molecular Formular: C17H20N2OS2
• Molecular Mass: 332.4835
• Monoisotopic Mass: 332.10170527
• SMILES: n1c(scc1CN(C(=O)C1Sc2c(C1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H20N2OS2/c1-11(2)16-18-13(10-21-16)9-19(3)17(20)15-8-12-6-4-5-7-14(12)22-15/h4-7,10-11,15H,8-9H2,1-3H3
• InChIKey: JPWNHRHPYCEFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.41412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.491097
• LogD (pH = 7.4): 3.4916837
• Log P: 3.4916914
• Molar Refractivity: 92.6605 cm^3
• Polarizability: 35.867737 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -4.17
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4