5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 523150
• Molecular Formular: C18H19N3O2S2
• Molecular Mass: 373.49236
• Monoisotopic Mass: 373.09186886
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H19N3O2S2/c22-16-12-15(21-9-11-25-18(21)19-16)17(23)20-8-2-1-4-13(20)6-7-14-5-3-10-24-14/h3,5,9-13H,1-2,4,6-8H2
• InChIKey: VAXIKJFGLYSPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.133263
• LogD (pH = 7.4): 3.133264
• Log P: 3.133264
• Molar Refractivity: 101.7589 cm^3
• Polarizability: 38.354473 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -4.04
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 4