2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide

C21H24N3O3S+ — CID 5122139

IUPAC2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2)c1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-14(15-5-3-2-4-6-15)22-19(25)16-7-8-18-17(13-16)23-20(26)21(28-18)24-9-11-27-12-10-24/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyGBSFBYHUOAGPRK-UHFFFAOYSA-O
MW398.51 g/mol
LogP1.46
Rot. Bonds4

About 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide

2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5122139) has the molecular formula C21H24N3O3S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5122139
Molecular FormulaC21H24N3O3S+
Molecular Weight398.51 g/mol
Exact Mass398.15
IUPAC Name2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2)c1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-14(15-5-3-2-4-6-15)22-19(25)16-7-8-18-17(13-16)23-20(26)21(28-18)24-9-11-27-12-10-24/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyGBSFBYHUOAGPRK-UHFFFAOYSA-O
XLogP1.46
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

(2R)-2-morpholin-4-yl-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 92696425
2-morpholin-4-ium-4-yl-3-oxo-N-(3-propan-2-yloxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3464099
2-methyl-3-oxo-N-[1-(4-phenylphenyl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 112761412
N-cyclopropyl-3-oxo-2-piperidin-1-ium-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 5068146
(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 26383375
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-[2-(dimethylamino)-1-phenylethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 86909674
(2R)-2-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41074467
2-(2-methylpropyl)-3-oxo-N-(1-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 22427152
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
N,2-dimethyl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51188160

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 5122139) is 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide is CC(NC(=O)c1ccc2c(c1)NC(=O)C([NH+]1CCOCC1)S2)c1ccccc1.
What is the InChIKey of 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is GBSFBYHUOAGPRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O3S/c1-14(15-5-3-2-4-6-15)22-19(25)16-7-8-18-17(13-16)23-20(26)21(28-18)24-9-11-27-12-10-24/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide?
2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-yl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).