N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 580836
• Molecular Formular: C25H33N3O2S
• Molecular Mass: 439.61342
• Monoisotopic Mass: 439.22934831
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2S/c1-18-24(31-17-26-18)25(29)28(16-23-7-4-12-30-23)15-19-8-10-27(11-9-19)22-13-20-5-2-3-6-21(20)14-22/h2-3,5-6,17,19,22-23H,4,7-16H2,1H3
• InChIKey: FSEQSVCXJLEKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17856324
• LogD (pH = 7.4): 1.0875361
• Log P: 3.2126265
• Molar Refractivity: 125.385 cm^3
• Polarizability: 47.96578 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6