5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one

C34H33N3O2S — CID 142917292

IUPAC5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CCCN2CCC3(CC2)OCc2ccccc23)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33N3O2S/c38-32-34(27-12-3-1-4-13-27,28-14-5-2-6-15-28)35-31(30-17-9-24-40-30)37(32)21-10-20-36-22-18-33(19-23-36)29-16-8-7-11-26(29)25-39-33/h1-9,11-17,24H,10,18-23,25H2
InChIKeyKEKUGVCGUICNKR-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.19
Rot. Bonds7

About 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one

5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one (PubChem CID 142917292) has the molecular formula C34H33N3O2S and a molecular weight of 547.72 g/mol. Its IUPAC name is 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one.

Molecular Properties

Compound Name5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one
PubChem CID142917292
Molecular FormulaC34H33N3O2S
Molecular Weight547.72 g/mol
Exact Mass547.23
IUPAC Name5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CCCN2CCC3(CC2)OCc2ccccc23)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33N3O2S/c38-32-34(27-12-3-1-4-13-27,28-14-5-2-6-15-28)35-31(30-17-9-24-40-30)37(32)21-10-20-36-22-18-33(19-23-36)29-16-8-7-11-26(29)25-39-33/h1-9,11-17,24H,10,18-23,25H2
InChIKeyKEKUGVCGUICNKR-UHFFFAOYSA-N
XLogP6.19
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one?
The IUPAC name of 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one (CID 142917292) is 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one.
What is the SMILES notation for 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one?
The canonical SMILES for 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one is O=C1N(CCCN2CCC3(CC2)OCc2ccccc23)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one?
The InChIKey is KEKUGVCGUICNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O2S/c38-32-34(27-12-3-1-4-13-27,28-14-5-2-6-15-28)35-31(30-17-9-24-40-30)37(32)21-10-20-36-22-18-33(19-23-36)29-16-8-7-11-26(29)25-39-33/h1-9,11-17,24H,10,18-23,25H2.
What are the key properties of 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one?
5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one has a molecular weight of 547.72 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diphenyl-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-thiophen-2-ylimidazol-4-one is sourced from PubChem (CID 142917292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).