N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide

C28H24F3N3O2S — CID 166171350

About N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide

N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide (PubChem CID 166171350) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide.

Molecular Properties

• Compound Name: N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
• PubChem CID: 166171350
• Molecular Formula: C28H24F3N3O2S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.15
• IUPAC Name: N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
• SMILES: CNC(=O)C1CN(C)Sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
• InChI: InChI=1S/C28H24F3N3O2S/c1-32-26(36)23-16-33(2)37-27-25(19-10-6-11-21(14-19)28(29,30)31)20(15-24(35)34(23)27)13-18-9-5-8-17-7-3-4-12-22(17)18/h3-12,14-15,23H,13,16H2,1-2H3,(H,32,36)
• InChIKey: QHHLDLGUDWPHCH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?

The IUPAC name of N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide (CID 166171350) is N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide.

What is the SMILES notation for N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?

The canonical SMILES for N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide is CNC(=O)C1CN(C)Sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.

What is the InChIKey of N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?

The InChIKey is QHHLDLGUDWPHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2S/c1-32-26(36)23-16-33(2)37-27-25(19-10-6-11-21(14-19)28(29,30)31)20(15-24(35)34(23)27)13-18-9-5-8-17-7-3-4-12-22(17)18/h3-12,14-15,23H,13,16H2,1-2H3,(H,32,36).

What are the key properties of N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?

N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide is sourced from PubChem (CID 166171350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).