N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 534290
• Molecular Formular: C14H17N3O2S2
• Molecular Mass: 323.43368
• Monoisotopic Mass: 323.0762188
• SMILES: n1c(scc1CN(C(=O)C1OCCNC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)C1CNCCO1
• InChI: InChI=1S/C14H17N3O2S2/c1-17(14(18)11-7-15-4-5-19-11)8-10-9-21-13(16-10)12-3-2-6-20-12/h2-3,6,9,11,15H,4-5,7-8H2,1H3
• InChIKey: IXSSKWIKKWFQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}morpholine-2-carboxamide
• Synonyms: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.967373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0077324
• LogD (pH = 7.4): 0.68868595
• Log P: 1.1856263
• Molar Refractivity: 92.5037 cm^3
• Polarizability: 32.682026 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.09
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4