N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 556767
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c12nc(cn1CCS2)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H21N5OS/c23-16(19-10-14-12-22-8-9-24-17(22)20-14)13-4-3-7-21(11-13)15-5-1-2-6-18-15/h1-2,5-6,12-13H,3-4,7-11H2,(H,19,23)
• InChIKey: BICGBILKHCHKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.862657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97445256
• LogD (pH = 7.4): 1.8519931
• Log P: 1.8962342
• Molar Refractivity: 95.9983 cm^3
• Polarizability: 36.296158 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: -0.04
• LOG S: -2.98