1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C16H22N4O4S — CID 66747082

IUPAC1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCC1COc1cccc2c1C(N)=NS(=O)(=O)N2
InChIInChI=1S/C16H22N4O4S/c1-10(2)16(21)20-8-4-5-11(20)9-24-13-7-3-6-12-14(13)15(17)19-25(22,23)18-12/h3,6-7,10-11,18H,4-5,8-9H2,1-2H3,(H2,17,19)
InChIKeyKQGGAQSPYIUQCD-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.09
Rot. Bonds4

About 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 66747082) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID66747082
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCC1COc1cccc2c1C(N)=NS(=O)(=O)N2
InChIInChI=1S/C16H22N4O4S/c1-10(2)16(21)20-8-4-5-11(20)9-24-13-7-3-6-12-14(13)15(17)19-25(22,23)18-12/h3,6-7,10-11,18H,4-5,8-9H2,1-2H3,(H2,17,19)
InChIKeyKQGGAQSPYIUQCD-UHFFFAOYSA-N
XLogP1.09
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
CID 129288165
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 73213803
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 123928165
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 86714309
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-fluoro-2,3-dihydropyridin-4-yl)methanone
CID 163513924
(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 163497646
[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 90040491
2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol
CID 130368536
1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
CID 129100538
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 66747082) is 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCC1COc1cccc2c1C(N)=NS(=O)(=O)N2.
What is the InChIKey of 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is KQGGAQSPYIUQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-10(2)16(21)20-8-4-5-11(20)9-24-13-7-3-6-12-14(13)15(17)19-25(22,23)18-12/h3,6-7,10-11,18H,4-5,8-9H2,1-2H3,(H2,17,19).
What are the key properties of 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 366.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 66747082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).