N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 653266
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H21N3OS2/c1-17-16-18-14(11-22-16)15(20)19-9-3-2-5-12(19)7-8-13-6-4-10-21-13/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,17,18)
• InChIKey: RWEQFMFIAMKERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7536192
• LogD (pH = 7.4): 3.753627
• Log P: 3.753627
• Molar Refractivity: 92.258 cm^3
• Polarizability: 34.36653 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.98
• LOG S: -3.34
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5