N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C30H32N3O3S+ — CID 3278270

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C30H31N3O3S/c1-32-26-19-23(29(34)31-24-13-15-33(16-14-24)20-21-7-4-3-5-8-21)11-12-27(26)37-28(30(32)35)18-22-9-6-10-25(17-22)36-2/h3-12,17-19,24H,13-16,20H2,1-2H3,(H,31,34)/p+1
InChIKeyRQSYQCPHAFCNSX-UHFFFAOYSA-O
MW514.67 g/mol
LogP3.78
Rot. Bonds6

About N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 3278270) has the molecular formula C30H32N3O3S+ and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID3278270
Molecular FormulaC30H32N3O3S+
Molecular Weight514.67 g/mol
Exact Mass514.22
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1cccc(C=C2Sc3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C30H31N3O3S/c1-32-26-19-23(29(34)31-24-13-15-33(16-14-24)20-21-7-4-3-5-8-21)11-12-27(26)37-28(30(32)35)18-22-9-6-10-25(17-22)36-2/h3-12,17-19,24H,13-16,20H2,1-2H3,(H,31,34)/p+1
InChIKeyRQSYQCPHAFCNSX-UHFFFAOYSA-O
XLogP3.78
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 24789880
2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339807
(2Z)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250534
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92657090
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,4-benzothiazine-6-carboxamide
CID 92657127
ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 46250338
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657160
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657097

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 3278270) is N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1cccc(C=C2Sc3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3N(C)C2=O)c1.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is RQSYQCPHAFCNSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31N3O3S/c1-32-26-19-23(29(34)31-24-13-15-33(16-14-24)20-21-7-4-3-5-8-21)11-12-27(26)37-28(30(32)35)18-22-9-6-10-25(17-22)36-2/h3-12,17-19,24H,13-16,20H2,1-2H3,(H,31,34)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3278270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).