N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide

C21H21N3O6S — CID 90772934

IUPACN-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cccc(C=CC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
InChIInChI=1S/C21H21N3O6S/c1-24-19(20(26)15-7-3-4-9-18(15)31(24,28)29)17(25)11-10-14-6-5-8-16(23-14)21(27)22-12-13-30-2/h3-11,19H,12-13H2,1-2H3,(H,22,27)
InChIKeyCXYXMBMHFMPXGC-UHFFFAOYSA-N
MW443.48 g/mol
LogP0.93
Rot. Bonds7

About N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide

N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide (PubChem CID 90772934) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide
PubChem CID90772934
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cccc(C=CC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
InChIInChI=1S/C21H21N3O6S/c1-24-19(20(26)15-7-3-4-9-18(15)31(24,28)29)17(25)11-10-14-6-5-8-16(23-14)21(27)22-12-13-30-2/h3-11,19H,12-13H2,1-2H3,(H,22,27)
InChIKeyCXYXMBMHFMPXGC-UHFFFAOYSA-N
XLogP0.93
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-6-[(E)-3-oxo-3-(1,4,5-trimethyl-2-oxo-3-pyridinyl)prop-1-enyl]pyridine-2-carboxamide
CID 58710096
N,3-bis(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide
CID 39313481
6-N-(2-ethoxyphenyl)-2-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095757
N-(2-methoxyethyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 99969655
3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
CID 69078355
6-amino-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 62238827
N-(2-methoxyethyl)-6-(4-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095409
6-methoxy-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 84581499
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
N-(2-hydroxyethyl)-3-(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide
CID 39341503
6-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095740
N-hexyl-6-(2-phenylethenyl)pyridine-2-carboxamide
CID 54031463

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide (CID 90772934) is N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide is COCCNC(=O)c1cccc(C=CC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1.
What is the InChIKey of N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide?
The InChIKey is CXYXMBMHFMPXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-24-19(20(26)15-7-3-4-9-18(15)31(24,28)29)17(25)11-10-14-6-5-8-16(23-14)21(27)22-12-13-30-2/h3-11,19H,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide?
N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 90772934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).