3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 686371
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: n1c(scc1CN(C(=O)CCc1nc(sc1)N)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1csc(n1)N
• InChI: InChI=1S/C17H18N4OS2/c1-21(15(22)8-7-13-10-24-17(18)20-13)9-14-11-23-16(19-14)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H2,18,20)
• InChIKey: KJPKNFDMHVSGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.512286
• LogD (pH = 7.4): 2.5726826
• Log P: 2.573513
• Molar Refractivity: 106.9409 cm^3
• Polarizability: 37.303253 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.9
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6