(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H33N5OS — CID 100604309

About (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100604309) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100604309
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1Cc1ccncc1
• InChI: InChI=1S/C31H33N5OS/c1-21-19-27(22(2)35(21)20-23-14-17-32-18-15-23)30-29(28-9-5-6-16-33-28)34-31(38)36(30)24-10-12-26(13-11-24)37-25-7-3-4-8-25/h5-6,9-19,25,29-30H,3-4,7-8,20H2,1-2H3,(H,34,38)/t29-,30-/m0/s1
• InChIKey: UYUMGSRHHPZGFG-KYJUHHDHSA-N
• XLogP: 6.44
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100604309) is (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1Cc1ccncc1.

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

The InChIKey is UYUMGSRHHPZGFG-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-21-19-27(22(2)35(21)20-23-14-17-32-18-15-23)30-29(28-9-5-6-16-33-28)34-31(38)36(30)24-10-12-26(13-11-24)37-25-7-3-4-8-25/h5-6,9-19,25,29-30H,3-4,7-8,20H2,1-2H3,(H,34,38)/t29-,30-/m0/s1.

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

(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 523.71 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100604309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).