N-(4-{[methoxy(methyl)amino]methyl}-1,3-thiazol-2-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 50936
• Molecular Formular: C10H13N5O2S
• Molecular Mass: 267.30752
• Monoisotopic Mass: 267.07899568
• SMILES: n1(C(=O)Nc2nc(cs2)CN(OC)C)cncc1
• Canonical SMILES: CON(Cc1csc(n1)NC(=O)n1cncc1)C
• InChI: InChI=1S/C10H13N5O2S/c1-14(17-2)5-8-6-18-9(12-8)13-10(16)15-4-3-11-7-15/h3-4,6-7H,5H2,1-2H3,(H,12,13,16)
• InChIKey: SKYHHGPMKSDDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[methoxy(methyl)amino]methyl}-1,3-thiazol-2-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(4-{[methoxy(methyl)amino]methyl}-1,3-thiazol-2-yl)imidazole-1-carboxamide
• Synonyms: Imidazole-1-carboxylic acid {4-[(methoxy-methyl-amino)-methyl]-thiazol-2-yl}-amide

Database IDs

• MDL Number: MFCD11982862
• PubChem SID: 162055699
• PubChem CID: 43819141

CALCULATED PROPERTIES

• Acid pKa: 9.148007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.060592026
• LogD (pH = 7.4): 0.05394944
• Log P: 0.06126035
• Molar Refractivity: 67.0693 cm^3
• Polarizability: 25.390572 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false