3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase ID: 668561
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(nc(on1)CCNC(=O)CCc1c(ncs1)C)c1ncccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O2S/c1-11-13(24-10-19-11)5-6-14(22)18-9-7-15-20-16(21-23-15)12-4-2-3-8-17-12/h2-4,8,10H,5-7,9H2,1H3,(H,18,22)
• InChIKey: YXUYJKNFEFLWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.823573
• LogD (pH = 7.4): 1.8239479
• Log P: 1.8239527
• Molar Refractivity: 100.5608 cm^3
• Polarizability: 34.42251 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -2.25
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 7