2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 401357
• Molecular Formular: C16H18N2O2S2
• Molecular Mass: 334.45632
• Monoisotopic Mass: 334.08096983
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cc1csc(n1)C
• InChI: InChI=1S/C16H18N2O2S2/c1-11-17-13(10-22-11)8-15(19)18-6-2-4-12(9-18)16(20)14-5-3-7-21-14/h3,5,7,10,12H,2,4,6,8-9H2,1H3
• InChIKey: MHWJFAZGLHWINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252452
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3138926
• LogD (pH = 7.4): 2.3152328
• Log P: 2.31525
• Molar Refractivity: 87.1932 cm^3
• Polarizability: 33.44421 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.21
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4