3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde

C14H18N4O3S — CID 144570300

IUPAC3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde
SMILESNC1=NS(=O)Nc2cccc(OCC3CCCN(C=O)C3)c21
InChIInChI=1S/C14H18N4O3S/c15-14-13-11(16-22(20)17-14)4-1-5-12(13)21-8-10-3-2-6-18(7-10)9-19/h1,4-5,9-10,16H,2-3,6-8H2,(H2,15,17)
InChIKeyBOENYXGQRAJZNC-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.64
Rot. Bonds4

About 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde

3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde (PubChem CID 144570300) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde
PubChem CID144570300
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde
SMILESNC1=NS(=O)Nc2cccc(OCC3CCCN(C=O)C3)c21
InChIInChI=1S/C14H18N4O3S/c15-14-13-11(16-22(20)17-14)4-1-5-12(13)21-8-10-3-2-6-18(7-10)9-19/h1,4-5,9-10,16H,2-3,6-8H2,(H2,15,17)
InChIKeyBOENYXGQRAJZNC-UHFFFAOYSA-N
XLogP0.64
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde with MolForge

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Related Compounds

1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154935387
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 144570290
6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine
CID 153401999
N-cyclopropylformamide;5-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
CID 153402004
1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 144570326
2-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 153402023
6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 153402003
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
5-(3-methylcyclopentyl)oxy-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
CID 123309462
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde?
The IUPAC name of 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde (CID 144570300) is 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde is NC1=NS(=O)Nc2cccc(OCC3CCCN(C=O)C3)c21.
What is the InChIKey of 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde?
The InChIKey is BOENYXGQRAJZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c15-14-13-11(16-22(20)17-14)4-1-5-12(13)21-8-10-3-2-6-18(7-10)9-19/h1,4-5,9-10,16H,2-3,6-8H2,(H2,15,17).
What are the key properties of 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde?
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde has a molecular weight of 322.39 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 144570300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).