N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 510403
• Molecular Formular: C22H25N3OS2
• Molecular Mass: 411.5834
• Monoisotopic Mass: 411.14390444
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3OS2/c1-24(22(26)19-16-28-21(23-19)20-10-6-14-27-20)18-9-5-12-25(15-18)13-11-17-7-3-2-4-8-17/h2-4,6-8,10,14,16,18H,5,9,11-13,15H2,1H3
• InChIKey: IXRVIFDUGDHLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9272074
• LogD (pH = 7.4): 3.7004187
• Log P: 4.615143
• Molar Refractivity: 126.3556 cm^3
• Polarizability: 44.947227 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -4.9
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6