3-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 765856
• Molecular Formular: C24H28N2O3S2
• Molecular Mass: 456.62072
• Monoisotopic Mass: 456.15413477
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCc2c(ncs2)C)ccc1)CC1OCCC1
• Canonical SMILES: Cc1ncsc1CCOc1cccc(c1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C24H28N2O3S2/c1-17-9-12-30-23(17)24(27)26(15-21-7-4-10-28-21)14-19-5-3-6-20(13-19)29-11-8-22-18(2)25-16-31-22/h3,5-6,9,12-13,16,21H,4,7-8,10-11,14-15H2,1-2H3
• InChIKey: FJANNUABUZOHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: 3-methyl-N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6174135
• LogD (pH = 7.4): 4.618653
• Log P: 4.6186686
• Molar Refractivity: 125.2534 cm^3
• Polarizability: 47.62055 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.61
• LOG S: -5.72
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9