4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H20F3N5O3S — CID 24733946

IUPAC4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIInChI=1S/C20H20F3N5O3S/c21-20(22,23)14-4-3-5-15(12-14)24-19(29)28-10-8-27(9-11-28)13-18-25-16-6-1-2-7-17(16)32(30,31)26-18/h1-7,12H,8-11,13H2,(H,24,29)(H,25,26)
InChIKeyZKRFEAMNGWBWLE-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.07
Rot. Bonds3

About 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 24733946) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID24733946
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIInChI=1S/C20H20F3N5O3S/c21-20(22,23)14-4-3-5-15(12-14)24-19(29)28-10-8-27(9-11-28)13-18-25-16-6-1-2-7-17(16)32(30,31)26-18/h1-7,12H,8-11,13H2,(H,24,29)(H,25,26)
InChIKeyZKRFEAMNGWBWLE-UHFFFAOYSA-N
XLogP3.07
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 24733946) is 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1.
What is the InChIKey of 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZKRFEAMNGWBWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c21-20(22,23)14-4-3-5-15(12-14)24-19(29)28-10-8-27(9-11-28)13-18-25-16-6-1-2-7-17(16)32(30,31)26-18/h1-7,12H,8-11,13H2,(H,24,29)(H,25,26).
What are the key properties of 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 24733946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).