(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H33N5OS — CID 100607630

About (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100607630) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100607630
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)c2C)nc1
• InChI: InChI=1S/C31H33N5OS/c1-20-11-16-28(33-19-20)35-21(2)18-26(22(35)3)30-29(27-10-6-7-17-32-27)34-31(38)36(30)23-12-14-25(15-13-23)37-24-8-4-5-9-24/h6-7,10-19,24,29-30H,4-5,8-9H2,1-3H3,(H,34,38)/t29-,30+/m1/s1
• InChIKey: FRRGEPUAANFGOA-IHLOFXLRSA-N
• XLogP: 6.69
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.69
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 (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100607630) is (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)c2C)nc1.

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

The InChIKey is FRRGEPUAANFGOA-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-20-11-16-28(33-19-20)35-21(2)18-26(22(35)3)30-29(27-10-6-7-17-32-27)34-31(38)36(30)23-12-14-25(15-13-23)37-24-8-4-5-9-24/h6-7,10-19,24,29-30H,4-5,8-9H2,1-3H3,(H,34,38)/t29-,30+/m1/s1.

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

(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 523.71 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100607630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).