N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 178526
• Molecular Formular: C16H14N4OS
• Molecular Mass: 310.37356
• Monoisotopic Mass: 310.08883209
• SMILES: s1cc(nc1Cc1ncncc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccncn1)NCc1ccccc1
• InChI: InChI=1S/C16H14N4OS/c21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h1-7,10-11H,8-9H2,(H,18,21)
• InChIKey: XITBQCDOSKNYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(Phenylmethyl)-2-(4-pyrimidinylamino)-4-thiazolecarboxamide,; Thiazovivin

Database IDs

• CAS Number: 1226056-71-8
• PubChem SID: 164234436
• PubChem CID: 58432914

CALCULATED PROPERTIES

• Acid pKa: 14.471392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.23639
• LogD (pH = 7.4): 2.2364225
• Log P: 2.236423
• Molar Refractivity: 84.937 cm^3
• Polarizability: 31.962666 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T344310

A compound that improves the survival of human embryonic stem cells (hESCs) upon trypsinization. In combination with ALK5 (TGFβ receptor) inhibitor SB-431542 and MEK inhibitor PD-0325901 (P217450), Thiazovivin promotes the transformation of fibroblasts in

REFERENCES

• Lin, T. et al.: Nat Methods, 6, 805 (2009)
• Xu, Y. et al.: Proc. Natl. Acad. Sci. USA, 107, 8129 (2009)