4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H22F3N5O3S — CID 24733954

IUPAC4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC1)N2
InChIInChI=1S/C21H22F3N5O3S/c1-14-5-6-17-18(11-14)33(31,32)27-19(26-17)13-28-7-9-29(10-8-28)20(30)25-16-4-2-3-15(12-16)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,30)(H,26,27)
InChIKeyDLFOSMSZBMXGRC-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.38
Rot. Bonds3

About 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 24733954) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID24733954
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC1)N2
InChIInChI=1S/C21H22F3N5O3S/c1-14-5-6-17-18(11-14)33(31,32)27-19(26-17)13-28-7-9-29(10-8-28)20(30)25-16-4-2-3-15(12-16)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,30)(H,26,27)
InChIKeyDLFOSMSZBMXGRC-UHFFFAOYSA-N
XLogP3.38
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 24733954) is 4-[(7-methyl-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-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC1)N2.
What is the InChIKey of 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is DLFOSMSZBMXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-14-5-6-17-18(11-14)33(31,32)27-19(26-17)13-28-7-9-29(10-8-28)20(30)25-16-4-2-3-15(12-16)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 24733954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).