4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C23H26ClN3O3S — CID 4166035

IUPAC4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C23H26ClN3O3S/c24-19-4-1-3-17(13-19)15-27-20-14-18(5-6-21(20)31-16-22(27)28)23(29)25-7-2-8-26-9-11-30-12-10-26/h1,3-6,13-14H,2,7-12,15-16H2,(H,25,29)
InChIKeyGOPKYGBYNQGJAD-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.43
Rot. Bonds7

About 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4166035) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4166035
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C23H26ClN3O3S/c24-19-4-1-3-17(13-19)15-27-20-14-18(5-6-21(20)31-16-22(27)28)23(29)25-7-2-8-26-9-11-30-12-10-26/h1,3-6,13-14H,2,7-12,15-16H2,(H,25,29)
InChIKeyGOPKYGBYNQGJAD-UHFFFAOYSA-N
XLogP3.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4166035) is 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is GOPKYGBYNQGJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c24-19-4-1-3-17(13-19)15-27-20-14-18(5-6-21(20)31-16-22(27)28)23(29)25-7-2-8-26-9-11-30-12-10-26/h1,3-6,13-14H,2,7-12,15-16H2,(H,25,29).
What are the key properties of 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4166035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).