4-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 643557
• Molecular Formular: C17H23N3OS2
• Molecular Mass: 349.51402
• Monoisotopic Mass: 349.12825437
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCCC1CCc1cccs1)N
• InChI: InChI=1S/C17H23N3OS2/c1-2-14-15(23-17(18)19-14)16(21)20-10-4-3-6-12(20)8-9-13-7-5-11-22-13/h5,7,11-12H,2-4,6,8-10H2,1H3,(H2,18,19)
• InChIKey: ZRGPQWMEHIYEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.807144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.028418
• LogD (pH = 7.4): 4.0303926
• Log P: 4.030418
• Molar Refractivity: 96.1391 cm^3
• Polarizability: 36.12343 Å^3
• Polar Surface Area: 59.22 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: 2.78
• LOG S: -4.12
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5