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

C22H23N3O3S — CID 92896593

IUPAC(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)[C@H]3Sc4ccccc4NC3=O)C2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-8-10-16(11-9-14)23-20(26)15-5-4-12-25(13-15)22(28)19-21(27)24-17-6-2-3-7-18(17)29-19/h2-3,6-11,15,19H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1
InChIKeySSZHYEWEZJHAIB-KXBFYZLASA-N
MW409.51 g/mol
LogP3.29
Rot. Bonds3

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

(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 92896593) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
PubChem CID92896593
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)[C@H]3Sc4ccccc4NC3=O)C2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-8-10-16(11-9-14)23-20(26)15-5-4-12-25(13-15)22(28)19-21(27)24-17-6-2-3-7-18(17)29-19/h2-3,6-11,15,19H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1
InChIKeySSZHYEWEZJHAIB-KXBFYZLASA-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'}

Analyze (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
CID 50832304
(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
(3S)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896585
(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896584
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 92883443
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883468
(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883470
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (CID 92896593) is (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)[C@H]3Sc4ccccc4NC3=O)C2)cc1.
What is the InChIKey of (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is SSZHYEWEZJHAIB-KXBFYZLASA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-8-10-16(11-9-14)23-20(26)15-5-4-12-25(13-15)22(28)19-21(27)24-17-6-2-3-7-18(17)29-19/h2-3,6-11,15,19H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1.
What are the key properties of (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
(3S)-N-(4-methylphenyl)-1-[(2S)-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 (3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92896593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).