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

C20H21N3O3S2 — CID 92883470

IUPAC(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CCCN(C(=O)[C@H]2Sc3ccccc3NC2=O)C1
InChIInChI=1S/C20H21N3O3S2/c24-18(21-11-14-6-4-10-27-14)13-5-3-9-23(12-13)20(26)17-19(25)22-15-7-1-2-8-16(15)28-17/h1-2,4,6-8,10,13,17H,3,5,9,11-12H2,(H,21,24)(H,22,25)/t13-,17-/m0/s1
InChIKeyHYJOKDFQJTUPMT-GUYCJALGSA-N
MW415.54 g/mol
LogP2.72
Rot. Bonds4

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

(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 92883470) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID92883470
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CCCN(C(=O)[C@H]2Sc3ccccc3NC2=O)C1
InChIInChI=1S/C20H21N3O3S2/c24-18(21-11-14-6-4-10-27-14)13-5-3-9-23(12-13)20(26)17-19(25)22-15-7-1-2-8-16(15)28-17/h1-2,4,6-8,10,13,17H,3,5,9,11-12H2,(H,21,24)(H,22,25)/t13-,17-/m0/s1
InChIKeyHYJOKDFQJTUPMT-GUYCJALGSA-N
XLogP2.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883468
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
(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
N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
CID 50832304
(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
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
(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-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 92883470) is (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccs1)[C@H]1CCCN(C(=O)[C@H]2Sc3ccccc3NC2=O)C1.
What is the InChIKey of (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is HYJOKDFQJTUPMT-GUYCJALGSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-18(21-11-14-6-4-10-27-14)13-5-3-9-23(12-13)20(26)17-19(25)22-15-7-1-2-8-16(15)28-17/h1-2,4,6-8,10,13,17H,3,5,9,11-12H2,(H,21,24)(H,22,25)/t13-,17-/m0/s1.
What are the key properties of (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92883470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).