N-benzyl-N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 478790
• Molecular Formular: C18H22N2O3S2
• Molecular Mass: 378.50888
• Monoisotopic Mass: 378.10718457
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)Cc2ccccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O3S2/c1-2-6-17-19-16(12-24-17)18(21)20(11-14-7-4-3-5-8-14)15-9-10-25(22,23)13-15/h3-5,7-8,12,15H,2,6,9-11,13H2,1H3
• InChIKey: UBUYZQHHZCJFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0886052
• LogD (pH = 7.4): 2.0886073
• Log P: 2.0886073
• Molar Refractivity: 98.5984 cm^3
• Polarizability: 38.677826 Å^3
• Polar Surface Area: 67.34 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: 1.11
• LOG S: -2.91
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 6