1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 338851
• Molecular Formular: C19H21N5OS2
• Molecular Mass: 399.53294
• Monoisotopic Mass: 399.11875232
• SMILES: c1(sc(nn1)CC)N1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5OS2/c1-2-17-22-23-19(27-17)24-8-6-13(7-9-24)18(25)21-15-5-3-4-14(10-15)16-11-26-12-20-16/h3-5,10-13H,2,6-9H2,1H3,(H,21,25)
• InChIKey: NGZLKKSOCBUALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5633814
• LogD (pH = 7.4): 3.563466
• Log P: 3.5634673
• Molar Refractivity: 110.9905 cm^3
• Polarizability: 41.817596 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.43
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5