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

C18H12F3N5O3S — CID 146301247

IUPAC1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)NC(c1ncccn1)N2
InChIInChI=1S/C18H12F3N5O3S/c19-11-7-10(8-12(20)15(11)21)24-18(27)9-2-3-13-14(6-9)30(28,29)26-17(25-13)16-22-4-1-5-23-16/h1-8,17,25-26H,(H,24,27)
InChIKeyUROMZPYRUNYNMB-UHFFFAOYSA-N
MW435.39 g/mol
LogP2.55
Rot. Bonds3

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

1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146301247) has the molecular formula C18H12F3N5O3S and a molecular weight of 435.39 g/mol. Its IUPAC name is 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID146301247
Molecular FormulaC18H12F3N5O3S
Molecular Weight435.39 g/mol
Exact Mass435.06
IUPAC Name1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)NC(c1ncccn1)N2
InChIInChI=1S/C18H12F3N5O3S/c19-11-7-10(8-12(20)15(11)21)24-18(27)9-2-3-13-14(6-9)30(28,29)26-17(25-13)16-22-4-1-5-23-16/h1-8,17,25-26H,(H,24,27)
InChIKeyUROMZPYRUNYNMB-UHFFFAOYSA-N
XLogP2.55
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.55
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-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263
6-chloro-1,1-dioxo-3-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301241
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
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
2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide
CID 146304039
3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-carboxamide
CID 153394604
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(3-methylsulfanylphenyl)benzamide
CID 92876154
N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 27567853
tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
CID 146301240

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 146301247) is 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)NC(c1ncccn1)N2.
What is the InChIKey of 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is UROMZPYRUNYNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3S/c19-11-7-10(8-12(20)15(11)21)24-18(27)9-2-3-13-14(6-9)30(28,29)26-17(25-13)16-22-4-1-5-23-16/h1-8,17,25-26H,(H,24,27).
What are the key properties of 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 435.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146301247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).