(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C21H20FN5O4S — CID 155945445

IUPAC(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1Nc2ccccc2S(=O)(=O)N1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C21H20FN5O4S/c22-15-9-7-13(8-10-15)18-24-20(31-25-18)14-4-3-11-27(12-14)21(28)19-23-16-5-1-2-6-17(16)32(29,30)26-19/h1-2,5-10,14,19,23,26H,3-4,11-12H2
InChIKeyKFVZTTUELXKQIS-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.31
Rot. Bonds3

About (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 155945445) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID155945445
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1Nc2ccccc2S(=O)(=O)N1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C21H20FN5O4S/c22-15-9-7-13(8-10-15)18-24-20(31-25-18)14-4-3-11-27(12-14)21(28)19-23-16-5-1-2-6-17(16)32(29,30)26-19/h1-2,5-10,14,19,23,26H,3-4,11-12H2
InChIKeyKFVZTTUELXKQIS-UHFFFAOYSA-N
XLogP2.31
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-(2-fluorophenyl)-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 95148946
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95277119
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 68924485
(1-aminocyclohexyl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 119313769
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
(3R)-3-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 95596844
(3R)-N-(2-chlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1454056
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 15947762
1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 166419273

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 155945445) is (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is O=C(C1Nc2ccccc2S(=O)(=O)N1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is KFVZTTUELXKQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c22-15-9-7-13(8-10-15)18-24-20(31-25-18)14-4-3-11-27(12-14)21(28)19-23-16-5-1-2-6-17(16)32(29,30)26-19/h1-2,5-10,14,19,23,26H,3-4,11-12H2.
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 457.49 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155945445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).