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

C33H37N5OS — CID 100606791

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

(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100606791) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100606791
• Molecular Formula: C33H37N5OS
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.27
• IUPAC Name: (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H37N5OS/c1-22-21-29(23(2)37(22)25-14-12-24(13-15-25)36(3)4)32-31(30-11-7-8-20-34-30)35-33(40)38(32)26-16-18-28(19-17-26)39-27-9-5-6-10-27/h7-8,11-21,27,31-32H,5-6,9-10H2,1-4H3,(H,35,40)/t31-,32+/m0/s1
• InChIKey: HOVZVNPGIPVKTA-AJQTZOPKSA-N
• XLogP: 7.05
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100606791) is (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccc(N(C)C)cc1.

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

The InChIKey is HOVZVNPGIPVKTA-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H37N5OS/c1-22-21-29(23(2)37(22)25-14-12-24(13-15-25)36(3)4)32-31(30-11-7-8-20-34-30)35-33(40)38(32)26-16-18-28(19-17-26)39-27-9-5-6-10-27/h7-8,11-21,27,31-32H,5-6,9-10H2,1-4H3,(H,35,40)/t31-,32+/m0/s1.

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

(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 551.76 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100606791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).