N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide

C24H27N3O5S — CID 46390704

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCN(C(=O)C3Sc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C24H27N3O5S/c1-31-17-7-8-19(32-2)16(13-17)14-25-22(28)15-9-11-27(12-10-15)24(30)21-23(29)26-18-5-3-4-6-20(18)33-21/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJDRDPTXEOXBWNQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.67
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 46390704) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
PubChem CID46390704
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCN(C(=O)C3Sc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C24H27N3O5S/c1-31-17-7-8-19(32-2)16(13-17)14-25-22(28)15-9-11-27(12-10-15)24(30)21-23(29)26-18-5-3-4-6-20(18)33-21/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJDRDPTXEOXBWNQ-UHFFFAOYSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883283
N-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883470
N-[(2,5-dimethoxyphenyl)methyl]-1-pyrido[2,3-b]pyrazin-7-ylpiperidine-4-carboxamide
CID 71839287
1-acetyl-N-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 110793478
1-acetyl-N-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxamide
CID 32858300
(3S)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 81140138

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (CID 46390704) is N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCN(C(=O)C3Sc4ccccc4NC3=O)CC2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is JDRDPTXEOXBWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-31-17-7-8-19(32-2)16(13-17)14-25-22(28)15-9-11-27(12-10-15)24(30)21-23(29)26-18-5-3-4-6-20(18)33-21/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 46390704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).