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

• ChemBase ID: 525221
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: c1(sc(nn1)N)C(NC(=O)C1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCC(CC1)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C13H23N5OS/c1-4-18-7-5-9(6-8-18)10(19)15-13(2,3)11-16-17-12(14)20-11/h9H,4-8H2,1-3H3,(H2,14,17)(H,15,19)
• InChIKey: KDKVFYLMXGVPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8175406
• LogD (pH = 7.4): -1.3205616
• Log P: 0.46636134
• Molar Refractivity: 82.4892 cm^3
• Polarizability: 30.678986 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: 0.54
• LOG S: -1.83
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4