5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 317216
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: S(=O)(=O)(N1CCN(Cc2sc(nc2)N(C)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1ncc(s1)CN1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C16H22N4O2S2/c1-18(2)16-17-12-14(23-16)13-19-8-10-20(11-9-19)24(21,22)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: OMSFMZIRKTZUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: N,N-dimethyl-5-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8483222
• LogD (pH = 7.4): 2.1754763
• Log P: 2.1817474
• Molar Refractivity: 97.5664 cm^3
• Polarizability: 37.81835 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -2.05
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4