3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 225128
• Molecular Formular: C22H19N3O4S
• Molecular Mass: 421.46896
• Monoisotopic Mass: 421.1096271
• SMILES: c1(nc(cs1)c1cnccc1)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1scc(n1)c1cccnc1)C
• InChI: InChI=1S/C22H19N3O4S/c1-13-8-21(27)29-19-10-18(28-2)14(9-16(13)19)5-6-20(26)25-22-24-17(12-30-22)15-4-3-7-23-11-15/h3-4,7-12H,5-6H2,1-2H3,(H,24,25,26)
• InChIKey: ZGTZAIQQCFZJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]propanamide

Database IDs

• PubChem SID: 164281038
• PubChem CID: 56698878

CALCULATED PROPERTIES

• Acid pKa: 10.757394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.580412
• LogD (pH = 7.4): 3.5997112
• Log P: 3.600148
• Molar Refractivity: 113.7687 cm^3
• Polarizability: 44.216827 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds