2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-thiazole-4-carboxamide

• ChemBase ID: 835094
• Molecular Formular: C11H14N4OS2
• Molecular Mass: 282.38506
• Monoisotopic Mass: 282.06090309
• SMILES: n1c(csc1N(CCc1c(ncs1)C)C)C(=O)N
• Canonical SMILES: CN(c1scc(n1)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C11H14N4OS2/c1-7-9(18-6-13-7)3-4-15(2)11-14-8(5-17-11)10(12)16/h5-6H,3-4H2,1-2H3,(H2,12,16)
• InChIKey: RUXLDGPNCNXYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5950961
• LogD (pH = 7.4): 1.5965414
• Log P: 1.5965598
• Molar Refractivity: 72.9367 cm^3
• Polarizability: 26.77356 Å^3
• Polar Surface Area: 72.11 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: -0.06
• LOG S: -2.52
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5