1-[4-({benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 410038
• Molecular Formular: C19H20N2OS2
• Molecular Mass: 356.5049
• Monoisotopic Mass: 356.10170527
• SMILES: c1(c(ncs1)C)CN(Cc1cc(sc1)C(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H20N2OS2/c1-14-19(24-13-20-14)11-21(9-16-6-4-3-5-7-16)10-17-8-18(15(2)22)23-12-17/h3-8,12-13H,9-11H2,1-2H3
• InChIKey: IURMIXOETIEHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913739
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7082357
• LogD (pH = 7.4): 3.7041786
• Log P: 3.75672
• Molar Refractivity: 100.7026 cm^3
• Polarizability: 38.493355 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.68
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7