N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide

C20H21N3O3S — CID 143806162

IUPACN-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide
SMILESC=C(c1ccc(N2CCSCC2)c([N+](=O)[O-])c1)c1ccccc1C(=O)NC
InChIInChI=1S/C20H21N3O3S/c1-14(16-5-3-4-6-17(16)20(24)21-2)15-7-8-18(19(13-15)23(25)26)22-9-11-27-12-10-22/h3-8,13H,1,9-12H2,2H3,(H,21,24)
InChIKeyGWKNHTWFIOMOFL-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.57
Rot. Bonds5

About N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide

N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide (PubChem CID 143806162) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide
PubChem CID143806162
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide
SMILESC=C(c1ccc(N2CCSCC2)c([N+](=O)[O-])c1)c1ccccc1C(=O)NC
InChIInChI=1S/C20H21N3O3S/c1-14(16-5-3-4-6-17(16)20(24)21-2)15-7-8-18(19(13-15)23(25)26)22-9-11-27-12-10-22/h3-8,13H,1,9-12H2,2H3,(H,21,24)
InChIKeyGWKNHTWFIOMOFL-UHFFFAOYSA-N
XLogP3.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide 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-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide
CID 143806168
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
N'-(2-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209121
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate
CID 7494298
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide?
The IUPAC name of N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide (CID 143806162) is N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide.
What is the SMILES notation for N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide?
The canonical SMILES for N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide is C=C(c1ccc(N2CCSCC2)c([N+](=O)[O-])c1)c1ccccc1C(=O)NC.
What is the InChIKey of N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide?
The InChIKey is GWKNHTWFIOMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14(16-5-3-4-6-17(16)20(24)21-2)15-7-8-18(19(13-15)23(25)26)22-9-11-27-12-10-22/h3-8,13H,1,9-12H2,2H3,(H,21,24).
What are the key properties of N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide?
N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide is sourced from PubChem (CID 143806162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).