2-[2-(1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 356037
• Molecular Formular: C14H19N7O2S2
• Molecular Mass: 381.47636
• Monoisotopic Mass: 381.10416488
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSc2sc(nn2)N)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H19N7O2S2/c15-10(22)7-21-6-3-17-12(21)9-1-4-20(5-2-9)11(23)8-24-14-19-18-13(16)25-14/h3,6,9H,1-2,4-5,7-8H2,(H2,15,22)(H2,16,18)
• InChIKey: HINTUOQUDWDYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7514402
• LogD (pH = 7.4): -1.1339641
• Log P: -1.1078444
• Molar Refractivity: 97.6381 cm^3
• Polarizability: 36.284534 Å^3
• Polar Surface Area: 133.02 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: -0.65
• LOG S: -2.74
• Polar Surface Area: 133.02 Å^2
• Rotatable Bonds: 6