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

C22H22BrN3O3S — CID 46390708

IUPACN-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1CCN(C(=O)C2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H22BrN3O3S/c23-16-7-5-14(6-8-16)13-24-20(27)15-9-11-26(12-10-15)22(29)19-21(28)25-17-3-1-2-4-18(17)30-19/h1-8,15,19H,9-13H2,(H,24,27)(H,25,28)
InChIKeyLNVKOIGVMFMXRP-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.42
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 46390708) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
PubChem CID46390708
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC NameN-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1CCN(C(=O)C2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H22BrN3O3S/c23-16-7-5-14(6-8-16)13-24-20(27)15-9-11-26(12-10-15)22(29)19-21(28)25-17-3-1-2-4-18(17)30-19/h1-8,15,19H,9-13H2,(H,24,27)(H,25,28)
InChIKeyLNVKOIGVMFMXRP-UHFFFAOYSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
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

(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883283
N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390704
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668
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
(3S)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883470
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390606

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (CID 46390708) is N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is O=C(NCc1ccc(Br)cc1)C1CCN(C(=O)C2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is LNVKOIGVMFMXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c23-16-7-5-14(6-8-16)13-24-20(27)15-9-11-26(12-10-15)22(29)19-21(28)25-17-3-1-2-4-18(17)30-19/h1-8,15,19H,9-13H2,(H,24,27)(H,25,28).
What are the key properties of N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 488.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 46390708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).