N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 752333
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: CC(N(C(=O)c1cccc(c1)NCc1cccs1)C)c1nccs1
• InChI: InChI=1S/C18H19N3OS2/c1-13(17-19-8-10-24-17)21(2)18(22)14-5-3-6-15(11-14)20-12-16-7-4-9-23-16/h3-11,13,20H,12H2,1-2H3
• InChIKey: SHIZUWDWNPUXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.246399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4055626
• LogD (pH = 7.4): 3.4065547
• Log P: 3.4065673
• Molar Refractivity: 100.268 cm^3
• Polarizability: 37.290726 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -4.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6