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

C26H28N4O2S — CID 100525338

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

(4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525338) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525338
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O2S/c1-16-13-20(17(2)29(16)19-10-11-22-23(14-19)32-15-31-22)25-24(21-9-5-6-12-27-21)28-26(33)30(25)18-7-3-4-8-18/h5-6,9-14,18,24-25H,3-4,7-8,15H2,1-2H3,(H,28,33)/t24-,25+/m0/s1
• InChIKey: QOKYLRJMAXTOFE-LOSJGSFVSA-N
• XLogP: 5.13
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100525338) is (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1-c1ccc2c(c1)OCO2.

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

The InChIKey is QOKYLRJMAXTOFE-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16-13-20(17(2)29(16)19-10-11-22-23(14-19)32-15-31-22)25-24(21-9-5-6-12-27-21)28-26(33)30(25)18-7-3-4-8-18/h5-6,9-14,18,24-25H,3-4,7-8,15H2,1-2H3,(H,28,33)/t24-,25+/m0/s1.

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

(4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 460.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).