3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 354268
• Molecular Formular: C18H24N2O2S2
• Molecular Mass: 364.52536
• Monoisotopic Mass: 364.12792002
• SMILES: S1(=O)(=O)C=CC(C1)NCc1nc(C23CC4CC(C3)CC(C2)C4)sc1
• Canonical SMILES: O=S1(=O)C=CC(C1)NCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H24N2O2S2/c21-24(22)2-1-15(11-24)19-9-16-10-23-17(20-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,10,12-15,19H,3-9,11H2
• InChIKey: CHHVCIVGRYBCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-{[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}-2,3-dihydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5643282
• LogD (pH = 7.4): 2.0814123
• Log P: 2.0942945
• Molar Refractivity: 94.6386 cm^3
• Polarizability: 38.20594 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -2.5
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4