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

C26H29ClN4OS — CID 100525589

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

(4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525589) has the molecular formula C26H29ClN4OS and a molecular weight of 481.07 g/mol. Its IUPAC name is (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525589
• Molecular Formula: C26H29ClN4OS
• Molecular Weight: 481.07 g/mol
• Exact Mass: 480.18
• IUPAC Name: (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C
• InChI: InChI=1S/C26H29ClN4OS/c1-16-14-20(17(2)30(16)22-15-18(27)11-12-23(22)32-3)25-24(21-10-6-7-13-28-21)29-26(33)31(25)19-8-4-5-9-19/h6-7,10-15,19,24-25H,4-5,8-9H2,1-3H3,(H,29,33)/t24-,25+/m0/s1
• InChIKey: STRCSHYLOPPGRB-LOSJGSFVSA-N
• XLogP: 6.07
• TPSA: 42.32 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	481.07
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100525589) is (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C.

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

The InChIKey is STRCSHYLOPPGRB-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H29ClN4OS/c1-16-14-20(17(2)30(16)22-15-18(27)11-12-23(22)32-3)25-24(21-10-6-7-13-28-21)29-26(33)31(25)19-8-4-5-9-19/h6-7,10-15,19,24-25H,4-5,8-9H2,1-3H3,(H,29,33)/t24-,25+/m0/s1.

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

(4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 481.07 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).