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'}

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Related Compounds

4-{(E)-[4-(3-chlorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 16189332
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 677722
4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3235672
Ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate
CID 3236020
N-{3-[butyl(methyl)amino]propyl}-2-morpholin-4-yl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3237214
4-(2-methylbenzyl)-6-(morpholin-4-ylcarbonyl)-2H-1,4-benzothiazin-3(4H)-one
CID 3237423
4-benzyl-N-(2-morpholin-4-ylethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238009
4-ethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238636
2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3240039
N-[3-(1-azepanyl)propyl]-2-(4-morpholinyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3242077

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).