1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide

C26H29N3O5S — CID 6022474

IUPAC1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
SMILESCCOc1ccc(/C=C2/Sc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3N(C)C2=O)cc1OC
InChIInChI=1S/C26H29N3O5S/c1-4-34-20-7-5-16(13-21(20)33-3)14-23-26(32)28(2)19-15-18(6-8-22(19)35-23)25(31)29-11-9-17(10-12-29)24(27)30/h5-8,13-15,17H,4,9-12H2,1-3H3,(H2,27,30)/b23-14+
InChIKeyOETCDYGRDMPPQN-OEAKJJBVSA-N
MW495.60 g/mol
LogP3.54
Rot. Bonds6

About 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide

1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide (PubChem CID 6022474) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
PubChem CID6022474
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
SMILESCCOc1ccc(/C=C2/Sc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3N(C)C2=O)cc1OC
InChIInChI=1S/C26H29N3O5S/c1-4-34-20-7-5-16(13-21(20)33-3)14-23-26(32)28(2)19-15-18(6-8-22(19)35-23)25(31)29-11-9-17(10-12-29)24(27)30/h5-8,13-15,17H,4,9-12H2,1-3H3,(H2,27,30)/b23-14+
InChIKeyOETCDYGRDMPPQN-OEAKJJBVSA-N
XLogP3.54
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 4117738
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92697191
(2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6014074
(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
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657160
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
ethyl (3S)-1-[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657058
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
ethyl 4-[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 4155230
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide (CID 6022474) is 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide is CCOc1ccc(/C=C2/Sc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3N(C)C2=O)cc1OC.
What is the InChIKey of 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide?
The InChIKey is OETCDYGRDMPPQN-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-34-20-7-5-16(13-21(20)33-3)14-23-26(32)28(2)19-15-18(6-8-22(19)35-23)25(31)29-11-9-17(10-12-29)24(27)30/h5-8,13-15,17H,4,9-12H2,1-3H3,(H2,27,30)/b23-14+.
What are the key properties of 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide?
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 6022474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).