3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one

C33H33N3O2S — CID 142917490

IUPAC3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CCCN2CCC(O)(c3ccccc3)CC2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33N3O2S/c37-31-33(27-14-6-2-7-15-27,28-16-8-3-9-17-28)34-30(29-18-10-25-39-29)36(31)22-11-21-35-23-19-32(38,20-24-35)26-12-4-1-5-13-26/h1-10,12-18,25,38H,11,19-24H2
InChIKeyLHXQCXCMEGEDKE-UHFFFAOYSA-N
MW535.71 g/mol
LogP5.65
Rot. Bonds8

About 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one

3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one (PubChem CID 142917490) has the molecular formula C33H33N3O2S and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one.

Molecular Properties

Compound Name3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
PubChem CID142917490
Molecular FormulaC33H33N3O2S
Molecular Weight535.71 g/mol
Exact Mass535.23
IUPAC Name3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CCCN2CCC(O)(c3ccccc3)CC2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33N3O2S/c37-31-33(27-14-6-2-7-15-27,28-16-8-3-9-17-28)34-30(29-18-10-25-39-29)36(31)22-11-21-35-23-19-32(38,20-24-35)26-12-4-1-5-13-26/h1-10,12-18,25,38H,11,19-24H2
InChIKeyLHXQCXCMEGEDKE-UHFFFAOYSA-N
XLogP5.65
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
The IUPAC name of 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one (CID 142917490) is 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one.
What is the SMILES notation for 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
The canonical SMILES for 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one is O=C1N(CCCN2CCC(O)(c3ccccc3)CC2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
The InChIKey is LHXQCXCMEGEDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2S/c37-31-33(27-14-6-2-7-15-27,28-16-8-3-9-17-28)34-30(29-18-10-25-39-29)36(31)22-11-21-35-23-19-32(38,20-24-35)26-12-4-1-5-13-26/h1-10,12-18,25,38H,11,19-24H2.
What are the key properties of 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one has a molecular weight of 535.71 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one is sourced from PubChem (CID 142917490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).