3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide

C19H14F3N5O3S — CID 146301306

IUPAC3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1(c2cnccn2)Nc2ccc(C(=O)Nc3cc(F)c(F)c(F)c3)cc2S(=O)(=O)N1
InChIInChI=1S/C19H14F3N5O3S/c1-19(16-9-23-4-5-24-16)26-14-3-2-10(6-15(14)31(29,30)27-19)18(28)25-11-7-12(20)17(22)13(21)8-11/h2-9,26-27H,1H3,(H,25,28)
InChIKeyWGIZYWCQZOQXSS-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.72
Rot. Bonds3

About 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide

3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146301306) has the molecular formula C19H14F3N5O3S and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID146301306
Molecular FormulaC19H14F3N5O3S
Molecular Weight449.41 g/mol
Exact Mass449.08
IUPAC Name3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1(c2cnccn2)Nc2ccc(C(=O)Nc3cc(F)c(F)c(F)c3)cc2S(=O)(=O)N1
InChIInChI=1S/C19H14F3N5O3S/c1-19(16-9-23-4-5-24-16)26-14-3-2-10(6-15(14)31(29,30)27-19)18(28)25-11-7-12(20)17(22)13(21)8-11/h2-9,26-27H,1H3,(H,25,28)
InChIKeyWGIZYWCQZOQXSS-UHFFFAOYSA-N
XLogP2.72
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide
CID 146301296
1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 153394631
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476
4-amino-3-methoxy-N-(3,4,5-trifluorophenyl)benzamide
CID 104782866
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
4-fluoro-N-(6-pyrazin-2-yl-3-pyridinyl)benzamide
CID 169324519

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 146301306) is 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide is CC1(c2cnccn2)Nc2ccc(C(=O)Nc3cc(F)c(F)c(F)c3)cc2S(=O)(=O)N1.
What is the InChIKey of 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is WGIZYWCQZOQXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3S/c1-19(16-9-23-4-5-24-16)26-14-3-2-10(6-15(14)31(29,30)27-19)18(28)25-11-7-12(20)17(22)13(21)8-11/h2-9,26-27H,1H3,(H,25,28).
What are the key properties of 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146301306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).