5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide

C21H21F3N4O5S — CID 156635771

About 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide

5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide (PubChem CID 156635771) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide
• PubChem CID: 156635771
• Molecular Formula: C21H21F3N4O5S
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.12
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide
• SMILES: COc1ccc(C2=NS(=O)(=O)N(C(C)C)C(C(=O)Nc3cccc(C(F)(F)F)n3)=C2)cc1OC
• InChI: InChI=1S/C21H21F3N4O5S/c1-12(2)28-15(20(29)26-19-7-5-6-18(25-19)21(22,23)24)11-14(27-34(28,30)31)13-8-9-16(32-3)17(10-13)33-4/h5-12H,1-4H3,(H,25,26,29)
• InChIKey: MFTPJUMUYMGHRX-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide (CID 156635771) is 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide.

What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide?

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide is COc1ccc(C2=NS(=O)(=O)N(C(C)C)C(C(=O)Nc3cccc(C(F)(F)F)n3)=C2)cc1OC.

What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide?

The InChIKey is MFTPJUMUYMGHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-12(2)28-15(20(29)26-19-7-5-6-18(25-19)21(22,23)24)11-14(27-34(28,30)31)13-8-9-16(32-3)17(10-13)33-4/h5-12H,1-4H3,(H,25,26,29).

What are the key properties of 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide?

5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 156635771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).