1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase ID: 521389
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c12=NCCn1c(CC(=O)N1CC(Nc3cc4c(OCCO4)cc3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cc1csc2=NCCn12
• InChI: InChI=1S/C20H24N4O3S/c25-19(11-16-13-28-20-21-5-7-24(16)20)23-6-1-2-15(12-23)22-14-3-4-17-18(10-14)27-9-8-26-17/h3-4,10,13,15,22H,1-2,5-9,11-12H2
• InChIKey: ONBTWCIWBKSUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10798136
• LogD (pH = 7.4): 0.82451975
• Log P: 0.8438312
• Molar Refractivity: 111.1325 cm^3
• Polarizability: 41.63447 Å^3
• Polar Surface Area: 66.4 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: 2.34
• LOG S: -4.81
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4