6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one

C31H33N3O4S — CID 4117738

IUPAC6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
SMILESCCOc1ccc(C=C2Sc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N(C)C2=O)cc1OC
InChIInChI=1S/C31H33N3O4S/c1-4-38-26-12-10-23(18-27(26)37-3)19-29-31(36)32(2)25-20-24(11-13-28(25)39-29)30(35)34-16-14-33(15-17-34)21-22-8-6-5-7-9-22/h5-13,18-20H,4,14-17,21H2,1-3H3
InChIKeyJVRADJNFHAFXFN-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.16
Rot. Bonds7

About 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one

6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 4117738) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
PubChem CID4117738
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
SMILESCCOc1ccc(C=C2Sc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N(C)C2=O)cc1OC
InChIInChI=1S/C31H33N3O4S/c1-4-38-26-12-10-23(18-27(26)37-3)19-29-31(36)32(2)25-20-24(11-13-28(25)39-29)30(35)34-16-14-33(15-17-34)21-22-8-6-5-7-9-22/h5-13,18-20H,4,14-17,21H2,1-3H3
InChIKeyJVRADJNFHAFXFN-UHFFFAOYSA-N
XLogP5.16
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one with MolForge

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Related Compounds

1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6014074
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92697183
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92697191
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 4668367
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250396
ethyl 4-[(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 6154447

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one (CID 4117738) is 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one is CCOc1ccc(C=C2Sc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N(C)C2=O)cc1OC.
What is the InChIKey of 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is JVRADJNFHAFXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-4-38-26-12-10-23(18-27(26)37-3)19-29-31(36)32(2)25-20-24(11-13-28(25)39-29)30(35)34-16-14-33(15-17-34)21-22-8-6-5-7-9-22/h5-13,18-20H,4,14-17,21H2,1-3H3.
What are the key properties of 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?
6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 543.69 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 4117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).