2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide

C26H30ClN3O2S — CID 92657349

IUPAC2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CN2C(=O)/C(=C\c3ccc(Cl)cc3)Sc3ccccc32)C1
InChIInChI=1S/C26H30ClN3O2S/c1-19-6-4-14-29(17-19)15-5-13-28-25(31)18-30-22-7-2-3-8-23(22)33-24(26(30)32)16-20-9-11-21(27)12-10-20/h2-3,7-12,16,19H,4-6,13-15,17-18H2,1H3,(H,28,31)/b24-16+/t19-/m1/s1
InChIKeyXMYICNOLINTOCE-GXDFBKAQSA-N
MW484.07 g/mol
LogP5.06
Rot. Bonds7

About 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide

2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 92657349) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
PubChem CID92657349
Molecular FormulaC26H30ClN3O2S
Molecular Weight484.07 g/mol
Exact Mass483.17
IUPAC Name2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CN2C(=O)/C(=C\c3ccc(Cl)cc3)Sc3ccccc32)C1
InChIInChI=1S/C26H30ClN3O2S/c1-19-6-4-14-29(17-19)15-5-13-28-25(31)18-30-22-7-2-3-8-23(22)33-24(26(30)32)16-20-9-11-21(27)12-10-20/h2-3,7-12,16,19H,4-6,13-15,17-18H2,1H3,(H,28,31)/b24-16+/t19-/m1/s1
InChIKeyXMYICNOLINTOCE-GXDFBKAQSA-N
XLogP5.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46372824
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92657318
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
CID 4128035
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372885
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083477
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 4825472
4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 126634612
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46250894

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (CID 92657349) is 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is C[C@@H]1CCCN(CCCNC(=O)CN2C(=O)/C(=C\c3ccc(Cl)cc3)Sc3ccccc32)C1.
What is the InChIKey of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The InChIKey is XMYICNOLINTOCE-GXDFBKAQSA-N. The full InChI is InChI=1S/C26H30ClN3O2S/c1-19-6-4-14-29(17-19)15-5-13-28-25(31)18-30-22-7-2-3-8-23(22)33-24(26(30)32)16-20-9-11-21(27)12-10-20/h2-3,7-12,16,19H,4-6,13-15,17-18H2,1H3,(H,28,31)/b24-16+/t19-/m1/s1.
What are the key properties of 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 484.07 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 92657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).