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

• ChemBase ID: 377982
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2nc3n(c2)ccs3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O2S/c1-10(2)14-18-15(23-19-14)12-4-3-5-21(12)13(22)8-11-9-20-6-7-24-16(20)17-11/h6-7,9-10,12H,3-5,8H2,1-2H3
• InChIKey: IGPCIPJXPXZYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5396893
• LogD (pH = 7.4): 2.5528476
• Log P: 2.553018
• Molar Refractivity: 101.7314 cm^3
• Polarizability: 33.744267 Å^3
• Polar Surface Area: 76.53 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: 1.99
• LOG S: -3.42
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 4