N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide

C16H20N4O4S — CID 3074411

IUPACN,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide
SMILESCC[N+]([O-])(CC)CCN1c2ccccc2S(=O)(=O)c2c1cn[nH]c2=O
InChIInChI=1S/C16H20N4O4S/c1-3-20(22,4-2)10-9-19-12-7-5-6-8-14(12)25(23,24)15-13(19)11-17-18-16(15)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKeyYDARJSODZZLBKQ-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.41
Rot. Bonds5

About N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide

N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide (PubChem CID 3074411) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide.

Molecular Properties

Compound NameN,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide
PubChem CID3074411
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide
SMILESCC[N+]([O-])(CC)CCN1c2ccccc2S(=O)(=O)c2c1cn[nH]c2=O
InChIInChI=1S/C16H20N4O4S/c1-3-20(22,4-2)10-9-19-12-7-5-6-8-14(12)25(23,24)15-13(19)11-17-18-16(15)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKeyYDARJSODZZLBKQ-UHFFFAOYSA-N
XLogP1.41
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(1,5,5-trioxo-2H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide
CID 3079888
bis[2-(5,5-dioxophenothiazin-10-yl)ethyl]-dimethylsilane
CID 59413635
3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide
CID 67713021
ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
CID 91272415
1-bromo-10-ethylphenothiazine 5,5-dioxide
CID 174917931
5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 121432219
5-chloro-4-[4-(1-phenylpropyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 138484098
1-ethyl-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 141180271
3-methyl-2H-[1]benzothiolo[3,2-c]pyrazole 4,4-dioxide
CID 69090537
5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 3056946
4-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 94948965
(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
CID 129318321

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide?
The IUPAC name of N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide (CID 3074411) is N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide.
What is the SMILES notation for N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide?
The canonical SMILES for N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide is CC[N+]([O-])(CC)CCN1c2ccccc2S(=O)(=O)c2c1cn[nH]c2=O.
What is the InChIKey of N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide?
The InChIKey is YDARJSODZZLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-3-20(22,4-2)10-9-19-12-7-5-6-8-14(12)25(23,24)15-13(19)11-17-18-16(15)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21).
What are the key properties of N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide?
N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide has a molecular weight of 364.43 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide is sourced from PubChem (CID 3074411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).