2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 191000
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2CN1CCCCC1)O)CC)N
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCCCC1)oc(c(c2=O)c1scc(n1)C)N
• InChI: InChI=1S/C21H25N3O3S/c1-3-13-9-14-18(26)16(21-23-12(2)11-28-21)20(22)27-19(14)15(17(13)25)10-24-7-5-4-6-8-24/h9,11,25H,3-8,10,22H2,1-2H3
• InChIKey: YKBJGQYYLBBRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164246910
• PubChem CID: 1080820

CALCULATED PROPERTIES

• Acid pKa: 5.4875355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8480794
• LogD (pH = 7.4): 2.080988
• Log P: 2.1052034
• Molar Refractivity: 120.2611 cm^3
• Polarizability: 42.01497 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds