4-ethyl-5-methyl-3-(piperidine-1-carbonyl)thiophen-2-amine

• ChemBase ID: 26658
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: c1(c(sc(c1CC)C)N)C(=O)N1CCCCC1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)N1CCCCC1)N
• InChI: InChI=1S/C13H20N2OS/c1-3-10-9(2)17-12(14)11(10)13(16)15-7-5-4-6-8-15/h3-8,14H2,1-2H3
• InChIKey: CCFJZLLSLUHEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-3-(piperidine-1-carbonyl)thiophen-2-amine
• IUPAC Traditional name: 4-ethyl-5-methyl-3-(piperidine-1-carbonyl)thiophen-2-amine
• Synonyms: 4-Ethyl-5-methyl-3-(piperidin-1-ylcarbonyl)thien-2-ylamine

Database IDs

• MDL Number: MFCD03422688
• PubChem SID: 160989965
• PubChem CID: 4494512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4929655
• LogD (pH = 7.4): 3.4929671
• Log P: 3.4929671
• Molar Refractivity: 72.7364 cm^3
• Polarizability: 26.807716 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false