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

• ChemBase ID: 489251
• Molecular Formular: C12H16N4OS3
• Molecular Mass: 328.47664
• Monoisotopic Mass: 328.04862415
• SMILES: n1c(scc1CCC(=O)NCc1nc(sc1)CSC)N
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C12H16N4OS3/c1-18-7-11-15-9(6-19-11)4-14-10(17)3-2-8-5-20-12(13)16-8/h5-6H,2-4,7H2,1H3,(H2,13,16)(H,14,17)
• InChIKey: OHJZNYXDSSRFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0005366
• LogD (pH = 7.4): 1.0608764
• Log P: 1.0617062
• Molar Refractivity: 83.8635 cm^3
• Polarizability: 32.008263 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.56
• LOG S: -2.07
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7