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

C32H41N5O2S — CID 100605350

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

(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100605350) has the molecular formula C32H41N5O2S and a molecular weight of 559.78 g/mol. Its IUPAC name is (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100605350
• Molecular Formula: C32H41N5O2S
• Molecular Weight: 559.78 g/mol
• Exact Mass: 559.30
• IUPAC Name: (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1CCCN1CCOCC1
• InChI: InChI=1S/C32H41N5O2S/c1-23-22-28(24(2)36(23)17-7-16-35-18-20-38-21-19-35)31-30(29-10-5-6-15-33-29)34-32(40)37(31)25-11-13-27(14-12-25)39-26-8-3-4-9-26/h5-6,10-15,22,26,30-31H,3-4,7-9,16-21H2,1-2H3,(H,34,40)/t30-,31+/m0/s1
• InChIKey: LFEGCCAZKIOKPE-IOWSJCHKSA-N
• XLogP: 5.72
• TPSA: 54.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.78
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100605350) is (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1CCCN1CCOCC1.

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

The InChIKey is LFEGCCAZKIOKPE-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H41N5O2S/c1-23-22-28(24(2)36(23)17-7-16-35-18-20-38-21-19-35)31-30(29-10-5-6-15-33-29)34-32(40)37(31)25-11-13-27(14-12-25)39-26-8-3-4-9-26/h5-6,10-15,22,26,30-31H,3-4,7-9,16-21H2,1-2H3,(H,34,40)/t30-,31+/m0/s1.

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

(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 559.78 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100605350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).