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

• ChemBase ID: 792285
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCCc1nc(sc1)N)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H19N5OS/c1-11(21-10-19-13-6-2-3-7-14(13)21)15(22)18-8-4-5-12-9-23-16(17)20-12/h2-3,6-7,9-11H,4-5,8H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: GNLNNDCOBGHTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4653233
• LogD (pH = 7.4): 1.786446
• Log P: 1.7923969
• Molar Refractivity: 90.0895 cm^3
• Polarizability: 35.397934 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -2.77
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6