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

• ChemBase ID: 578198
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: c1(sc(nn1)N)C(NC(=O)C1OCCCC1)(C)C
• Canonical SMILES: O=C(C1CCCCO1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C11H18N4O2S/c1-11(2,9-14-15-10(12)18-9)13-8(16)7-5-3-4-6-17-7/h7H,3-6H2,1-2H3,(H2,12,15)(H,13,16)
• InChIKey: UVEROOZVZWTFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5111262
• LogD (pH = 7.4): 0.51111495
• Log P: 0.5111284
• Molar Refractivity: 70.355 cm^3
• Polarizability: 26.227774 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.33
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3