N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-benzyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 614703
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5OS2/c17-16-21-20-13(24-16)7-4-8-18-15(22)12-10-23-14(19-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,17,21)(H,18,22)
• InChIKey: PKFSPHFGYYLSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-benzyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-benzyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-benzyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0032883
• LogD (pH = 7.4): 2.0032933
• Log P: 2.0032935
• Molar Refractivity: 96.931 cm^3
• Polarizability: 35.536766 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.19
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7