N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 323681
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: s1c(nnc1CCNC(=O)C1CN(Cc2occc2)CCC1)N
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H21N5O2S/c16-15-19-18-13(23-15)5-6-17-14(21)11-3-1-7-20(9-11)10-12-4-2-8-22-12/h2,4,8,11H,1,3,5-7,9-10H2,(H2,16,19)(H,17,21)
• InChIKey: YDBWLIPOZMEAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-furylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.659372
• LogD (pH = 7.4): -0.92551196
• Log P: 0.28566322
• Molar Refractivity: 90.0823 cm^3
• Polarizability: 33.484253 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -1.96
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6