4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C21H24N2O3S — CID 4095111

IUPAC4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C21H24N2O3S/c1-2-26-12-6-11-22-21(25)17-9-10-19-18(13-17)23(20(24)15-27-19)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,25)
InChIKeyYDFRYYMZBYNZMM-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.48
Rot. Bonds8

About 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4095111) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4095111
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C21H24N2O3S/c1-2-26-12-6-11-22-21(25)17-9-10-19-18(13-17)23(20(24)15-27-19)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,25)
InChIKeyYDFRYYMZBYNZMM-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-propylbenzamide
CID 4004507
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496922
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
CID 3584464
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92505371
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502397

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4095111) is 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide is CCOCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2.
What is the InChIKey of 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is YDFRYYMZBYNZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-26-12-6-11-22-21(25)17-9-10-19-18(13-17)23(20(24)15-27-19)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,25).
What are the key properties of 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4095111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).