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

C23H25N3O4S — CID 92896565

IUPAC(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)[C@H]2Sc3ccccc3NC2=O)C1
InChIInChI=1S/C23H25N3O4S/c1-30-18-10-4-2-7-15(18)13-24-21(27)16-8-6-12-26(14-16)23(29)20-22(28)25-17-9-3-5-11-19(17)31-20/h2-5,7,9-11,16,20H,6,8,12-14H2,1H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1
InChIKeyLULSDMJAMPUUAF-JXFKEZNVSA-N
MW439.54 g/mol
LogP2.66
Rot. Bonds5

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

(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 92896565) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
PubChem CID92896565
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)[C@H]2Sc3ccccc3NC2=O)C1
InChIInChI=1S/C23H25N3O4S/c1-30-18-10-4-2-7-15(18)13-24-21(27)16-8-6-12-26(14-16)23(29)20-22(28)25-17-9-3-5-11-19(17)31-20/h2-5,7,9-11,16,20H,6,8,12-14H2,1H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1
InChIKeyLULSDMJAMPUUAF-JXFKEZNVSA-N
XLogP2.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390704
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883468
(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896508
(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593
(3S)-3-N-[(2-methoxyphenyl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9083501
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)-1-(2-chlorobenzoyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082337
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883283
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (CID 92896565) is (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)[C@H]2Sc3ccccc3NC2=O)C1.
What is the InChIKey of (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is LULSDMJAMPUUAF-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-30-18-10-4-2-7-15(18)13-24-21(27)16-8-6-12-26(14-16)23(29)20-22(28)25-17-9-3-5-11-19(17)31-20/h2-5,7,9-11,16,20H,6,8,12-14H2,1H3,(H,24,27)(H,25,28)/t16-,20-/m0/s1.
What are the key properties of (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92896565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).