N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide

C22H23N3O3S — CID 50832304

IUPACN-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(C(=O)C3Sc4ccccc4NC3=O)C2)c1
InChIInChI=1S/C22H23N3O3S/c1-14-6-4-8-16(12-14)23-20(26)15-7-5-11-25(13-15)22(28)19-21(27)24-17-9-2-3-10-18(17)29-19/h2-4,6,8-10,12,15,19H,5,7,11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyDEVMESASAFFOSM-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.29
Rot. Bonds3

About N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide

N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide (PubChem CID 50832304) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
PubChem CID50832304
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(C(=O)C3Sc4ccccc4NC3=O)C2)c1
InChIInChI=1S/C22H23N3O3S/c1-14-6-4-8-16(12-14)23-20(26)15-7-5-11-25(13-15)22(28)19-21(27)24-17-9-2-3-10-18(17)29-19/h2-4,6,8-10,12,15,19H,5,7,11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyDEVMESASAFFOSM-UHFFFAOYSA-N
XLogP3.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593
(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896584
(3S)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896585
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92896575
(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896508
N-(4-methylphenyl)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883431
1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 92883443
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide (CID 50832304) is N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(C(=O)C3Sc4ccccc4NC3=O)C2)c1.
What is the InChIKey of N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is DEVMESASAFFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-6-4-8-16(12-14)23-20(26)15-7-5-11-25(13-15)22(28)19-21(27)24-17-9-2-3-10-18(17)29-19/h2-4,6,8-10,12,15,19H,5,7,11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide?
N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 50832304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).