1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C32H34N4O2S — CID 133244177

About 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244177) has the molecular formula C32H34N4O2S and a molecular weight of 538.72 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244177
• Molecular Formula: C32H34N4O2S
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)c2C)c1
• InChI: InChI=1S/C32H34N4O2S/c1-21-19-28(22(2)35(21)24-9-8-12-27(20-24)37-3)31-30(29-13-6-7-18-33-29)34-32(39)36(31)23-14-16-26(17-15-23)38-25-10-4-5-11-25/h6-9,12-20,25,30-31H,4-5,10-11H2,1-3H3,(H,34,39)
• InChIKey: YSEYGLUDCDCOEY-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133244177) is 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)c2C)c1.

What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is YSEYGLUDCDCOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S/c1-21-19-28(22(2)35(21)24-9-8-12-27(20-24)37-3)31-30(29-13-6-7-18-33-29)34-32(39)36(31)23-14-16-26(17-15-23)38-25-10-4-5-11-25/h6-9,12-20,25,30-31H,4-5,10-11H2,1-3H3,(H,34,39).

What are the key properties of 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 538.72 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentyloxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).