2-amino-4-ethyl-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 429082
• Molecular Formular: C11H17N3O4S2
• Molecular Mass: 319.40038
• Monoisotopic Mass: 319.06604804
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2c(nc(s2)N)CC)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C11H17N3O4S2/c1-3-6-9(19-11(12)14-6)10(15)13-7-4-20(16,17)5-8(7)18-2/h7-8H,3-5H2,1-2H3,(H2,12,14)(H,13,15)/t7-,8-/m1/s1
• InChIKey: YJCQBFBRZVITPN-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417795
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7431503
• LogD (pH = 7.4): -0.74108654
• Log P: -0.74106014
• Molar Refractivity: 74.4034 cm^3
• Polarizability: 29.25943 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -1.94
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 4