6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one

C30H30N2O4S — CID 4155224

IUPAC6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(C=C2Sc3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3NC2=O)cc1OC
InChIInChI=1S/C30H30N2O4S/c1-35-25-10-8-22(17-26(25)36-2)18-28-29(33)31-24-19-23(9-11-27(24)37-28)30(34)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,17-19,21H,12-16H2,1-2H3,(H,31,33)
InChIKeyAFLUKJJOTSMHQB-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.88
Rot. Bonds6

About 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one

6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 4155224) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID4155224
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(C=C2Sc3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3NC2=O)cc1OC
InChIInChI=1S/C30H30N2O4S/c1-35-25-10-8-22(17-26(25)36-2)18-28-29(33)31-24-19-23(9-11-27(24)37-28)30(34)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,17-19,21H,12-16H2,1-2H3,(H,31,33)
InChIKeyAFLUKJJOTSMHQB-UHFFFAOYSA-N
XLogP5.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 4155230
2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 3703378
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202695
2-[(3,4-dimethoxyphenyl)methylidene]-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4155226
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 110289562
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373916
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 4155224) is 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is COc1ccc(C=C2Sc3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3NC2=O)cc1OC.
What is the InChIKey of 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is AFLUKJJOTSMHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-35-25-10-8-22(17-26(25)36-2)18-28-29(33)31-24-19-23(9-11-27(24)37-28)30(34)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,17-19,21H,12-16H2,1-2H3,(H,31,33).
What are the key properties of 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 514.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4155224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).