2,5-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 426919
• Molecular Formular: C12H15N3OS3
• Molecular Mass: 313.462
• Monoisotopic Mass: 313.03772512
• SMILES: c1(nc(sc1C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C12H15N3OS3/c1-7-11(14-8(2)19-7)12(16)13-4-9-5-18-10(15-9)6-17-3/h5H,4,6H2,1-3H3,(H,13,16)
• InChIKey: XTUOSBPHCYVJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2,5-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0624435
• LogD (pH = 7.4): 2.0625072
• Log P: 2.0625079
• Molar Refractivity: 80.5862 cm^3
• Polarizability: 30.508934 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.04
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5