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

C27H33N5S — CID 100525051

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

(4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525051) has the molecular formula C27H33N5S and a molecular weight of 459.66 g/mol. Its IUPAC name is (4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525051
• Molecular Formula: C27H33N5S
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.25
• IUPAC Name: (4R,5S)-1-cyclopentyl-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)N2C2CCCC2)c(C)n1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H33N5S/c1-18-17-23(19(2)31(18)22-14-12-20(13-15-22)30(3)4)26-25(24-11-7-8-16-28-24)29-27(33)32(26)21-9-5-6-10-21/h7-8,11-17,21,25-26H,5-6,9-10H2,1-4H3,(H,29,33)/t25-,26-/m0/s1
• InChIKey: FNJYDBMETCLBRU-UIOOFZCWSA-N
• XLogP: 5.47
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100525051) is (4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-cyclopentyl-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)N2C2CCCC2)c(C)n1-c1ccc(N(C)C)cc1.

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

The InChIKey is FNJYDBMETCLBRU-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H33N5S/c1-18-17-23(19(2)31(18)22-14-12-20(13-15-22)30(3)4)26-25(24-11-7-8-16-28-24)29-27(33)32(26)21-9-5-6-10-21/h7-8,11-17,21,25-26H,5-6,9-10H2,1-4H3,(H,29,33)/t25-,26-/m0/s1.

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

(4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 459.66 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).