2,4-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 454221
• Molecular Formular: C16H19N3O2S2
• Molecular Mass: 349.47096
• Monoisotopic Mass: 349.09186886
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C16H19N3O2S2/c1-10-14(23-11(2)17-10)15(20)18-12-5-3-7-19(9-12)16(21)13-6-4-8-22-13/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,18,20)
• InChIKey: UZCCOSRYDZWVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• Synonyms: 2,4-dimethyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.571295
• LogD (pH = 7.4): 1.5713872
• Log P: 1.5713885
• Molar Refractivity: 91.1197 cm^3
• Polarizability: 34.145702 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.84
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3