2-(1,3-thiazol-2-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase ID: 541754
• Molecular Formular: C16H15N3OS3
• Molecular Mass: 361.5048
• Monoisotopic Mass: 361.03772512
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H15N3OS3/c20-16(11-10-23-15(18-11)13-5-3-8-21-13)19-7-2-1-4-12(19)14-17-6-9-22-14/h3,5-6,8-10,12H,1-2,4,7H2
• InChIKey: MYIWHRKEBRSJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6363895
• LogD (pH = 7.4): 3.6365523
• Log P: 3.6365545
• Molar Refractivity: 102.793 cm^3
• Polarizability: 35.80756 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.99
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3