N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 410129
• Molecular Formular: C16H18N2OS2
• Molecular Mass: 318.45692
• Monoisotopic Mass: 318.08605521
• SMILES: n1c(csc1CSC)CNC(=O)C1c2c(CC1)cccc2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C16H18N2OS2/c1-20-10-15-18-12(9-21-15)8-17-16(19)14-7-6-11-4-2-3-5-13(11)14/h2-5,9,14H,6-8,10H2,1H3,(H,17,19)
• InChIKey: ZJBIQAPRNZJTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8217366
• LogD (pH = 7.4): 2.8217857
• Log P: 2.8217864
• Molar Refractivity: 88.1177 cm^3
• Polarizability: 34.122692 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.52
• LOG S: -3.67
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5