N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide

C23H24F3N3O4S — CID 19357956

About N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 19357956) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 19357956
• Molecular Formula: C23H24F3N3O4S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.14
• IUPAC Name: N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CCOc1cc(C2=NN(Cc3ccc(NC(=O)C(F)(F)F)cc3)C(=O)SC2CC)ccc1OC
• InChI: InChI=1S/C23H24F3N3O4S/c1-4-19-20(15-8-11-17(32-3)18(12-15)33-5-2)28-29(22(31)34-19)13-14-6-9-16(10-7-14)27-21(30)23(24,25)26/h6-12,19H,4-5,13H2,1-3H3,(H,27,30)
• InChIKey: HIDLNGYSYTUGTL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (CID 19357956) is N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is CCOc1cc(C2=NN(Cc3ccc(NC(=O)C(F)(F)F)cc3)C(=O)SC2CC)ccc1OC.

What is the InChIKey of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is HIDLNGYSYTUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-4-19-20(15-8-11-17(32-3)18(12-15)33-5-2)28-29(22(31)34-19)13-14-6-9-16(10-7-14)27-21(30)23(24,25)26/h6-12,19H,4-5,13H2,1-3H3,(H,27,30).

What are the key properties of N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 495.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19357956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).