N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide

• ChemBase ID: 314072
• Molecular Formular: C21H24N4O4S
• Molecular Mass: 428.50466
• Monoisotopic Mass: 428.15182627
• SMILES: C1(=C(OCCO1)C)C(=O)N1C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=C(C)OCCO1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O4S/c1-13-18(29-11-10-28-13)21(27)25-9-4-3-8-17(25)19(26)22-16-7-5-6-15(12-16)20-24-23-14(2)30-20/h5-7,12,17H,3-4,8-11H2,1-2H3,(H,22,26)
• InChIKey: GCNOFXLDXDYQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
• Synonyms: 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075053
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0882378
• LogD (pH = 7.4): 1.0882436
• Log P: 1.0882446
• Molar Refractivity: 127.3273 cm^3
• Polarizability: 43.521603 Å^3
• Polar Surface Area: 93.65 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: 2.76
• LOG S: -5.61
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4