[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone

C17H21N3O4S — CID 92576346

IUPAC[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCC[C@H](C2=NS(=O)(=O)c3ccccc3N2)C1
InChIInChI=1S/C17H21N3O4S/c21-17(14-7-4-10-24-14)20-9-3-5-12(11-20)16-18-13-6-1-2-8-15(13)25(22,23)19-16/h1-2,6,8,12,14H,3-5,7,9-11H2,(H,18,19)/t12-,14-/m0/s1
InChIKeyDGQLQHYALHQQPQ-JSGCOSHPSA-N
MW363.44 g/mol
LogP1.62
Rot. Bonds2

About [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone

[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 92576346) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID92576346
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCC[C@H](C2=NS(=O)(=O)c3ccccc3N2)C1
InChIInChI=1S/C17H21N3O4S/c21-17(14-7-4-10-24-14)20-9-3-5-12(11-20)16-18-13-6-1-2-8-15(13)25(22,23)19-16/h1-2,6,8,12,14H,3-5,7,9-11H2,(H,18,19)/t12-,14-/m0/s1
InChIKeyDGQLQHYALHQQPQ-JSGCOSHPSA-N
XLogP1.62
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone with MolForge

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Related Compounds

1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 110225272
1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 92563745
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
[3-(1H-indol-3-yl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 110711015
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126467483
1'-(oxolane-2-carbonyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70753038
[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55518345
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95277119
oxolan-2-yl-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947350
[(2S)-oxolan-2-yl]-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 51710322
[3-(1H-indol-2-yl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 113088297

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 92576346) is [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CCC[C@H](C2=NS(=O)(=O)c3ccccc3N2)C1.
What is the InChIKey of [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is DGQLQHYALHQQPQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-17(14-7-4-10-24-14)20-9-3-5-12(11-20)16-18-13-6-1-2-8-15(13)25(22,23)19-16/h1-2,6,8,12,14H,3-5,7,9-11H2,(H,18,19)/t12-,14-/m0/s1.
What are the key properties of [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 363.44 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 92576346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).