N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 697022
• Molecular Formular: C14H14N4OS3
• Molecular Mass: 350.48216
• Monoisotopic Mass: 350.03297409
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H14N4OS3/c15-14-17-9(7-22-14)3-1-5-16-12(19)10-8-21-13(18-10)11-4-2-6-20-11/h2,4,6-8H,1,3,5H2,(H2,15,17)(H,16,19)
• InChIKey: WKEHXTQRGIIDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6775808
• LogD (pH = 7.4): 2.7390132
• Log P: 2.7398593
• Molar Refractivity: 99.7879 cm^3
• Polarizability: 34.011395 Å^3
• Polar Surface Area: 80.9 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: 2.27
• LOG S: -3.69
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6