N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C16H22N3O3S+ — CID 4117622

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2N1
InChIInChI=1S/C16H21N3O3S/c20-15-11-23-14-3-2-12(10-13(14)18-15)16(21)17-4-1-5-19-6-8-22-9-7-19/h2-3,10H,1,4-9,11H2,(H,17,21)(H,18,20)/p+1
InChIKeyWEBXJGWZMSXAOZ-UHFFFAOYSA-O
MW336.44 g/mol
LogP-0.23
Rot. Bonds5

About N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4117622) has the molecular formula C16H22N3O3S+ and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID4117622
Molecular FormulaC16H22N3O3S+
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2N1
InChIInChI=1S/C16H21N3O3S/c20-15-11-23-14-3-2-12(10-13(14)18-15)16(21)17-4-1-5-19-6-8-22-9-7-19/h2-3,10H,1,4-9,11H2,(H,17,21)(H,18,20)/p+1
InChIKeyWEBXJGWZMSXAOZ-UHFFFAOYSA-O
XLogP-0.23
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504225
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
N-[3-[benzyl(methyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41306034
3-oxo-N-(2-piperazin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 119444793
N-[2-(2-chlorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5142730
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119619160
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4117622) is N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2N1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is WEBXJGWZMSXAOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O3S/c20-15-11-23-14-3-2-12(10-13(14)18-15)16(21)17-4-1-5-19-6-8-22-9-7-19/h2-3,10H,1,4-9,11H2,(H,17,21)(H,18,20)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 336.44 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4117622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).