(4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H28N4OS — CID 100527860

About (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100527860) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100527860
• Molecular Formula: C25H28N4OS
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.20
• IUPAC Name: (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1
• InChI: InChI=1S/C25H28N4OS/c1-17-10-15-22(28(17)19-11-13-20(30-2)14-12-19)24-23(21-9-5-6-16-26-21)27-25(31)29(24)18-7-3-4-8-18/h5-6,9-16,18,23-24H,3-4,7-8H2,1-2H3,(H,27,31)/t23-,24-/m1/s1
• InChIKey: IIWMGDHHQXFFOS-DNQXCXABSA-N
• XLogP: 5.10
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100527860) is (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1.

What is the InChIKey of (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is IIWMGDHHQXFFOS-DNQXCXABSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-17-10-15-22(28(17)19-11-13-20(30-2)14-12-19)24-23(21-9-5-6-16-26-21)27-25(31)29(24)18-7-3-4-8-18/h5-6,9-16,18,23-24H,3-4,7-8H2,1-2H3,(H,27,31)/t23-,24-/m1/s1.

What are the key properties of (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 432.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-cyclopentyl-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100527860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).