N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 865143
• Molecular Formular: C16H21N3O2S2
• Molecular Mass: 351.48684
• Monoisotopic Mass: 351.10751893
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N(CCc1scnc1C)C)(C)C
• InChI: InChI=1S/C16H21N3O2S2/c1-11-12(23-10-17-11)7-8-19(4)15(21)16(2,3)18-14(20)13-6-5-9-22-13/h5-6,9-10H,7-8H2,1-4H3,(H,18,20)
• InChIKey: OLWOGLMYRMOWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0157754
• LogD (pH = 7.4): 2.016099
• Log P: 2.0161033
• Molar Refractivity: 92.8924 cm^3
• Polarizability: 35.124496 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.29
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6