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

C22H22FN3O3S — CID 92896584

IUPAC(3R)-N-(3-fluoro-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)cc1F
InChIInChI=1S/C22H22FN3O3S/c1-13-8-9-15(11-16(13)23)24-20(27)14-5-4-10-26(12-14)22(29)19-21(28)25-17-6-2-3-7-18(17)30-19/h2-3,6-9,11,14,19H,4-5,10,12H2,1H3,(H,24,27)(H,25,28)/t14-,19+/m1/s1
InChIKeyVXKVPOZYPOVGNI-KUHUBIRLSA-N
MW427.50 g/mol
LogP3.42
Rot. Bonds3

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

(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 92896584) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
PubChem CID92896584
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3R)-N-(3-fluoro-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)cc1F
InChIInChI=1S/C22H22FN3O3S/c1-13-8-9-15(11-16(13)23)24-20(27)14-5-4-10-26(12-14)22(29)19-21(28)25-17-6-2-3-7-18(17)30-19/h2-3,6-9,11,14,19H,4-5,10,12H2,1H3,(H,24,27)(H,25,28)/t14-,19+/m1/s1
InChIKeyVXKVPOZYPOVGNI-KUHUBIRLSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.42
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-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896585
(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593
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
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
N-(4-methylphenyl)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883431
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 92883443
N-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883468
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (CID 92896584) is (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-fluoro-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)cc1F.
What is the InChIKey of (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is VXKVPOZYPOVGNI-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13-8-9-15(11-16(13)23)24-20(27)14-5-4-10-26(12-14)22(29)19-21(28)25-17-6-2-3-7-18(17)30-19/h2-3,6-9,11,14,19H,4-5,10,12H2,1H3,(H,24,27)(H,25,28)/t14-,19+/m1/s1.
What are the key properties of (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92896584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).