N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetamide

• ChemBase ID: 325981
• Molecular Formular: C15H16ClN5OS
• Molecular Mass: 349.83844
• Monoisotopic Mass: 349.07640884
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C(Cc1nc2c([nH]1)ccc(c2)Cl)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H16ClN5OS/c16-9-3-4-11-12(6-9)21-13(20-11)7-14(22)18-5-1-2-10-8-23-15(17)19-10/h3-4,6,8H,1-2,5,7H2,(H2,17,19)(H,18,22)(H,20,21)
• InChIKey: CYZWLIFLHZKANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(5-chloro-1H-benzimidazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9703081
• LogD (pH = 7.4): 2.138611
• Log P: 2.1413112
• Molar Refractivity: 90.2039 cm^3
• Polarizability: 35.45281 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.62
• LOG S: -3.13
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6