2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 467290
• Molecular Formular: C28H30N4O2S2
• Molecular Mass: 518.6934
• Monoisotopic Mass: 518.18101822
• SMILES: N1(C(=O)COc2c(cc(c3sccc3)cc2)CN(Cc2ncsc2)C)CCN(CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1)c1cccs1)Cc1ncsc1
• InChI: InChI=1S/C28H30N4O2S2/c1-30(18-24-20-35-21-29-24)17-23-16-22(27-8-5-15-36-27)9-10-26(23)34-19-28(33)32-13-11-31(12-14-32)25-6-3-2-4-7-25/h2-10,15-16,20-21H,11-14,17-19H2,1H3
• InChIKey: GXEBBKUQSNBPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
• Synonyms: N-methyl-1-[2-[2-oxo-2-(4-phenyl-1-piperazinyl)ethoxy]-5-(2-thienyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562319
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8048415
• LogD (pH = 7.4): 4.481587
• Log P: 4.502715
• Molar Refractivity: 146.6376 cm^3
• Polarizability: 57.27956 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -5.03
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9