2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carbonitrile

• ChemBase ID: 76622
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: s1c(c(C)c(c1N)C#N)C(=O)N1CCCCC1
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C12H15N3OS/c1-8-9(7-13)11(14)17-10(8)12(16)15-5-3-2-4-6-15/h2-6,14H2,1H3
• InChIKey: QSJXXHXNTUWPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carbonitrile
• Synonyms: 2-Amino-4-methyl-5-(piperidin-1-ylcarbonyl)thiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD01119015
• PubChem SID: 162041526
• PubChem CID: 685920

CALCULATED PROPERTIES

• Acid pKa: 18.013702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7410733
• LogD (pH = 7.4): 1.7410734
• Log P: 1.7410734
• Molar Refractivity: 68.5848 cm^3
• Polarizability: 25.081013 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant