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

C22H23N3O4S — CID 92896508

IUPAC(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)[C@H]3Sc4ccccc4NC3=O)C2)cc1
InChIInChI=1S/C22H23N3O4S/c1-29-16-10-8-15(9-11-16)23-20(26)14-5-4-12-25(13-14)22(28)19-21(27)24-17-6-2-3-7-18(17)30-19/h2-3,6-11,14,19H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1
InChIKeyYYZYRWMAQSGKPB-KUHUBIRLSA-N
MW425.51 g/mol
LogP2.99
Rot. Bonds4

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

(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 92896508) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
PubChem CID92896508
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)[C@H]3Sc4ccccc4NC3=O)C2)cc1
InChIInChI=1S/C22H23N3O4S/c1-29-16-10-8-15(9-11-16)23-20(26)14-5-4-12-25(13-14)22(28)19-21(27)24-17-6-2-3-7-18(17)30-19/h2-3,6-11,14,19H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1
InChIKeyYYZYRWMAQSGKPB-KUHUBIRLSA-N
XLogP2.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92896575
(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
N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
CID 50832304
N-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (CID 92896508) is (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)[C@H]3Sc4ccccc4NC3=O)C2)cc1.
What is the InChIKey of (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is YYZYRWMAQSGKPB-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-29-16-10-8-15(9-11-16)23-20(26)14-5-4-12-25(13-14)22(28)19-21(27)24-17-6-2-3-7-18(17)30-19/h2-3,6-11,14,19H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1.
What are the key properties of (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92896508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).