N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide

C27H20F2N2O2S — CID 155521318

IUPACN-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(C(=S)NC(=O)c2ccccc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C27H20F2N2O2S/c28-23-10-6-18(7-11-23)14-21-16-31(27(34)30-26(33)20-4-2-1-3-5-20)17-22(25(21)32)15-19-8-12-24(29)13-9-19/h1-15H,16-17H2,(H,30,33,34)/b21-14+,22-15+
InChIKeyMSYBNRPQCVSSIT-NNFYUIBOSA-N
MW474.53 g/mol
LogP5.03
Rot. Bonds3

About N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide

N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide (PubChem CID 155521318) has the molecular formula C27H20F2N2O2S and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide
PubChem CID155521318
Molecular FormulaC27H20F2N2O2S
Molecular Weight474.53 g/mol
Exact Mass474.12
IUPAC NameN-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(C(=S)NC(=O)c2ccccc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C27H20F2N2O2S/c28-23-10-6-18(7-11-23)14-21-16-31(27(34)30-26(33)20-4-2-1-3-5-20)17-22(25(21)32)15-19-8-12-24(29)13-9-19/h1-15H,16-17H2,(H,30,33,34)/b21-14+,22-15+
InChIKeyMSYBNRPQCVSSIT-NNFYUIBOSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide?
The IUPAC name of N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide (CID 155521318) is N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide is O=C1/C(=C/c2ccc(F)cc2)CN(C(=S)NC(=O)c2ccccc2)C/C1=C\c1ccc(F)cc1.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide?
The InChIKey is MSYBNRPQCVSSIT-NNFYUIBOSA-N. The full InChI is InChI=1S/C27H20F2N2O2S/c28-23-10-6-18(7-11-23)14-21-16-31(27(34)30-26(33)20-4-2-1-3-5-20)17-22(25(21)32)15-19-8-12-24(29)13-9-19/h1-15H,16-17H2,(H,30,33,34)/b21-14+,22-15+.
What are the key properties of N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide?
N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide has a molecular weight of 474.53 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbothioyl]benzamide is sourced from PubChem (CID 155521318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).