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

• ChemBase ID: 689964
• Molecular Formular: C14H25N5OS
• Molecular Mass: 311.4462
• Monoisotopic Mass: 311.17798145
• SMILES: c1(sc(nn1)N)C(NC(=O)C1CN(C(C)C)CCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C14H25N5OS/c1-9(2)19-7-5-6-10(8-19)11(20)16-14(3,4)12-17-18-13(15)21-12/h9-10H,5-8H2,1-4H3,(H2,15,18)(H,16,20)
• InChIKey: PPPOOZCFGLAGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-isopropylpiperidine-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.306164
• LogD (pH = 7.4): -0.9176659
• Log P: 1.0388439
• Molar Refractivity: 86.754 cm^3
• Polarizability: 32.51219 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.27
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4