2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 385148
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2n3c(=NCC3)sc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C16H21N5O2S/c1-10(2)14-18-15(23-19-14)12-4-3-6-21(12)13(22)8-11-9-24-16-17-5-7-20(11)16/h9-10,12H,3-8H2,1-2H3
• InChIKey: UYGDIZZAOGQPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0755777
• LogD (pH = 7.4): 1.6909758
• Log P: 1.7088288
• Molar Refractivity: 94.3489 cm^3
• Polarizability: 34.93367 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.32
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 4