1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H33N5OS — CID 133244202

About 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244202) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244202
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccnc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C
• InChI: InChI=1S/C31H33N5OS/c1-20-9-8-18-33-30(20)35-21(2)19-26(22(35)3)29-28(27-12-6-7-17-32-27)34-31(38)36(29)23-13-15-25(16-14-23)37-24-10-4-5-11-24/h6-9,12-19,24,28-29H,4-5,10-11H2,1-3H3,(H,34,38)
• InChIKey: ZDDYJJUYEVWVCC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.69
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-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133244202) is 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccnc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C.

What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ZDDYJJUYEVWVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-20-9-8-18-33-30(20)35-21(2)19-26(22(35)3)29-28(27-12-6-7-17-32-27)34-31(38)36(29)23-13-15-25(16-14-23)37-24-10-4-5-11-24/h6-9,12-19,24,28-29H,4-5,10-11H2,1-3H3,(H,34,38).

What are the key properties of 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 523.71 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).