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

C20H15F3N4OS — CID 153394631

IUPAC3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
SMILESCC1(c2ccncc2)NSc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2N1
InChIInChI=1S/C20H15F3N4OS/c1-20(12-4-6-24-7-5-12)26-16-3-2-11(8-17(16)29-27-20)19(28)25-13-9-14(21)18(23)15(22)10-13/h2-10,26-27H,1H3,(H,25,28)
InChIKeyIZZKLAYMZAUDAE-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.65
Rot. Bonds3

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

3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide (PubChem CID 153394631) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
PubChem CID153394631
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
SMILESCC1(c2ccncc2)NSc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2N1
InChIInChI=1S/C20H15F3N4OS/c1-20(12-4-6-24-7-5-12)26-16-3-2-11(8-17(16)29-27-20)19(28)25-13-9-14(21)18(23)15(22)10-13/h2-10,26-27H,1H3,(H,25,28)
InChIKeyIZZKLAYMZAUDAE-UHFFFAOYSA-N
XLogP4.65
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-carboxamide
CID 153394604
N-(2,3-dihydro-1H-indol-5-yl)-3,4,5-trifluorobenzamide
CID 63252893
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
4-amino-3,5-difluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 63185686
2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 146304050
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
4-amino-3-methoxy-N-(3,4,5-trifluorophenyl)benzamide
CID 104782866
4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397510
3,4,5-trifluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327399
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide (CID 153394631) is 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide is CC1(c2ccncc2)NSc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2N1.
What is the InChIKey of 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is IZZKLAYMZAUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-20(12-4-6-24-7-5-12)26-16-3-2-11(8-17(16)29-27-20)19(28)25-13-9-14(21)18(23)15(22)10-13/h2-10,26-27H,1H3,(H,25,28).
What are the key properties of 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 153394631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).