N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 369766
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C22H30N4OS/c1-4-23-22-24-15(2)20(28-22)21(27)25(3)18-10-7-11-26(14-18)19-12-16-8-5-6-9-17(16)13-19/h5-6,8-9,18-19H,4,7,10-14H2,1-3H3,(H,23,24)
• InChIKey: SAGPLZVRWTWMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5371208
• LogD (pH = 7.4): 2.3049254
• Log P: 3.3046756
• Molar Refractivity: 116.5072 cm^3
• Polarizability: 43.607796 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -5.32
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3