3-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 740965
• Molecular Formular: C14H19N3O2S2
• Molecular Mass: 325.44956
• Monoisotopic Mass: 325.09186886
• SMILES: n1c(scc1CCC(=O)N(Cc1cscc1)CCOC)N
• Canonical SMILES: COCCN(C(=O)CCc1csc(n1)N)Cc1cscc1
• InChI: InChI=1S/C14H19N3O2S2/c1-19-6-5-17(8-11-4-7-20-9-11)13(18)3-2-12-10-21-14(15)16-12/h4,7,9-10H,2-3,5-6,8H2,1H3,(H2,15,16)
• InChIKey: VGRZNJVGLUJMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4808253
• LogD (pH = 7.4): 1.5411155
• Log P: 1.5419446
• Molar Refractivity: 85.3024 cm^3
• Polarizability: 32.337486 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.78
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 8