(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methoxypiperidin-4-amine

• ChemBase ID: 569788
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H16N4O2S/c1-18-10-7-15(3-2-8(10)13)11(17)9-6-16-4-5-19-12(16)14-9/h4-6,8,10H,2-3,7,13H2,1H3/t8-,10+/m1/s1
• InChIKey: UYTUZUDUWIRQQS-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3230546
• LogD (pH = 7.4): -2.2304385
• Log P: -0.35889688
• Molar Refractivity: 83.2423 cm^3
• Polarizability: 27.4344 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -2.61
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2