4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H24FN3O4S — CID 41434836

IUPAC4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC[C@H]1CCCCN1C(=O)CN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C22H24FN3O4S/c1-2-17-7-5-6-14-24(17)21(27)15-25-19-8-3-4-9-20(19)31(29,30)26(22(25)28)18-12-10-16(23)11-13-18/h3-4,8-13,17H,2,5-7,14-15H2,1H3/t17-/m0/s1
InChIKeyMUZDVSYHITZBDP-KRWDZBQOSA-N
MW445.52 g/mol
LogP3.75
Rot. Bonds4

About 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 41434836) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID41434836
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC[C@H]1CCCCN1C(=O)CN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C22H24FN3O4S/c1-2-17-7-5-6-14-24(17)21(27)15-25-19-8-3-4-9-20(19)31(29,30)26(22(25)28)18-12-10-16(23)11-13-18/h3-4,8-13,17H,2,5-7,14-15H2,1H3/t17-/m0/s1
InChIKeyMUZDVSYHITZBDP-KRWDZBQOSA-N
XLogP3.75
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
(5S)-5-ethyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 7181317
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015598
3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-7-(4-fluorophenyl)pyrazolo[5,4-d]triazin-4-one
CID 1444440
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-fluoro-1H-benzimidazol-2-one
CID 113195404
(4R)-3'-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240524
(5R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 7242858
1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 104691186
2-[2-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110601867
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 94182934
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052847

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 41434836) is 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CC[C@H]1CCCCN1C(=O)CN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MUZDVSYHITZBDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-2-17-7-5-6-14-24(17)21(27)15-25-19-8-3-4-9-20(19)31(29,30)26(22(25)28)18-12-10-16(23)11-13-18/h3-4,8-13,17H,2,5-7,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 445.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 41434836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).