ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

C26H29N3O5S — CID 24789880

IUPACethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(OC)c2)S3)CC1
InChIInChI=1S/C26H29N3O5S/c1-4-34-26(32)29-12-10-19(11-13-29)27-24(30)18-8-9-22-21(16-18)28(2)25(31)23(35-22)15-17-6-5-7-20(14-17)33-3/h5-9,14-16,19H,4,10-13H2,1-3H3,(H,27,30)/b23-15-
InChIKeySUFQLPPNZWGQKW-HAHDFKILSA-N
MW495.60 g/mol
LogP4.16
Rot. Bonds5

About ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 24789880) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
PubChem CID24789880
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(OC)c2)S3)CC1
InChIInChI=1S/C26H29N3O5S/c1-4-34-26(32)29-12-10-19(11-13-29)27-24(30)18-8-9-22-21(16-18)28(2)25(31)23(35-22)15-17-6-5-7-20(14-17)33-3/h5-9,14-16,19H,4,10-13H2,1-3H3,(H,27,30)/b23-15-
InChIKeySUFQLPPNZWGQKW-HAHDFKILSA-N
XLogP4.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.16
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

ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 46250338
N-(1-benzylpiperidin-1-ium-4-yl)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3278270
2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339807
ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 3531021
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
(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
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92697191
ethyl (3R)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 92657085
(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
butyl 4-[(3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559738
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 24789880) is ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(OC)c2)S3)CC1.
What is the InChIKey of ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SUFQLPPNZWGQKW-HAHDFKILSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-34-26(32)29-12-10-19(11-13-29)27-24(30)18-8-9-22-21(16-18)28(2)25(31)23(35-22)15-17-6-5-7-20(14-17)33-3/h5-9,14-16,19H,4,10-13H2,1-3H3,(H,27,30)/b23-15-.
What are the key properties of ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24789880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).