N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide

• ChemBase ID: 478397
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)c(nco1)C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1ocnc1C
• InChI: InChI=1S/C20H21N5O3S/c1-12-17(28-11-21-12)20(27)25-9-4-3-8-16(25)18(26)22-15-7-5-6-14(10-15)19-24-23-13(2)29-19/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,22,26)
• InChIKey: QMZSSBABAVKQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide
• Synonyms: 1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.161983
• LogD (pH = 7.4): 1.1619886
• Log P: 1.1619896
• Molar Refractivity: 121.2309 cm^3
• Polarizability: 41.047478 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -5.29
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4