3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid

C14H18N4O5S — CID 175335250

IUPAC3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
SMILESNC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)O)C3)c21
InChIInChI=1S/C14H18N4O5S/c15-13-12-10(16-24(21,22)17-13)4-1-5-11(12)23-8-9-3-2-6-18(7-9)14(19)20/h1,4-5,9,16H,2-3,6-8H2,(H2,15,17)(H,19,20)
InChIKeyLXEWJTDJTFZHJB-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.83
Rot. Bonds3

About 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid

3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid (PubChem CID 175335250) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
PubChem CID175335250
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
SMILESNC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)O)C3)c21
InChIInChI=1S/C14H18N4O5S/c15-13-12-10(16-24(21,22)17-13)4-1-5-11(12)23-8-9-3-2-6-18(7-9)14(19)20/h1,4-5,9,16H,2-3,6-8H2,(H2,15,17)(H,19,20)
InChIKeyLXEWJTDJTFZHJB-UHFFFAOYSA-N
XLogP0.83
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 73213660
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 73214532
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 90071284
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
CID 149095091
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
CID 129100538

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid (CID 175335250) is 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid is NC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)O)C3)c21.
What is the InChIKey of 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is LXEWJTDJTFZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c15-13-12-10(16-24(21,22)17-13)4-1-5-11(12)23-8-9-3-2-6-18(7-9)14(19)20/h1,4-5,9,16H,2-3,6-8H2,(H2,15,17)(H,19,20).
What are the key properties of 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid?
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175335250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).