(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one

C22H28NO4PS2 — CID 45276447

IUPAC(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(CCCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC
InChIInChI=1S/C22H28NO4PS2/c1-3-26-28(25,27-4-2)11-7-10-23-16-18(14-20-8-5-12-29-20)22(24)19(17-23)15-21-9-6-13-30-21/h5-6,8-9,12-15H,3-4,7,10-11,16-17H2,1-2H3/b18-14+,19-15+
InChIKeyBUEAQDZYVQZOSI-JSAVKQRWSA-N
MW465.58 g/mol
LogP5.82
Rot. Bonds10

About (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one

(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (PubChem CID 45276447) has the molecular formula C22H28NO4PS2 and a molecular weight of 465.58 g/mol. Its IUPAC name is (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
PubChem CID45276447
Molecular FormulaC22H28NO4PS2
Molecular Weight465.58 g/mol
Exact Mass465.12
IUPAC Name(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCCOP(=O)(CCCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC
InChIInChI=1S/C22H28NO4PS2/c1-3-26-28(25,27-4-2)11-7-10-23-16-18(14-20-8-5-12-29-20)22(24)19(17-23)15-21-9-6-13-30-21/h5-6,8-9,12-15H,3-4,7,10-11,16-17H2,1-2H3/b18-14+,19-15+
InChIKeyBUEAQDZYVQZOSI-JSAVKQRWSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one (CID 45276447) is (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is CCOP(=O)(CCCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC.
What is the InChIKey of (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
The InChIKey is BUEAQDZYVQZOSI-JSAVKQRWSA-N. The full InChI is InChI=1S/C22H28NO4PS2/c1-3-26-28(25,27-4-2)11-7-10-23-16-18(14-20-8-5-12-29-20)22(24)19(17-23)15-21-9-6-13-30-21/h5-6,8-9,12-15H,3-4,7,10-11,16-17H2,1-2H3/b18-14+,19-15+.
What are the key properties of (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one?
(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one has a molecular weight of 465.58 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 45276447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).