ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate

C16H21N3O4S — CID 22425605

IUPACethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-23-16(20)12-7-9-19(10-8-12)11-15-17-13-5-3-4-6-14(13)24(21,22)18-15/h3-6,12H,2,7-11H2,1H3,(H,17,18)
InChIKeyLYQSOBJVJQNJQF-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.47
Rot. Bonds4

About ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 22425605) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID22425605
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-23-16(20)12-7-9-19(10-8-12)11-15-17-13-5-3-4-6-14(13)24(21,22)18-15/h3-6,12H,2,7-11H2,1H3,(H,17,18)
InChIKeyLYQSOBJVJQNJQF-UHFFFAOYSA-N
XLogP1.47
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24733795
1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 167799336
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734050
3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734069
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-[(6-amino-3-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62892331
ethyl 1-[(6-methoxy-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 63984544
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate (CID 22425605) is ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1.
What is the InChIKey of ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is LYQSOBJVJQNJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-23-16(20)12-7-9-19(10-8-12)11-15-17-13-5-3-4-6-14(13)24(21,22)18-15/h3-6,12H,2,7-11H2,1H3,(H,17,18).
What are the key properties of ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 22425605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).