(4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H36N4OS — CID 100605558

About (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100605558) has the molecular formula C30H36N4OS and a molecular weight of 500.71 g/mol. Its IUPAC name is (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100605558
• Molecular Formula: C30H36N4OS
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.26
• IUPAC Name: (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CCCC1
• InChI: InChI=1S/C30H36N4OS/c1-20-19-26(21(2)33(20)22-9-3-4-10-22)29-28(27-13-7-8-18-31-27)32-30(36)34(29)23-14-16-25(17-15-23)35-24-11-5-6-12-24/h7-8,13-19,22,24,28-29H,3-6,9-12H2,1-2H3,(H,32,36)/t28-,29+/m1/s1
• InChIKey: ZXIXDASVYXFUEP-WDYNHAJCSA-N
• XLogP: 7.11
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100605558) is (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1C1CCCC1.

What is the InChIKey of (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ZXIXDASVYXFUEP-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H36N4OS/c1-20-19-26(21(2)33(20)22-9-3-4-10-22)29-28(27-13-7-8-18-31-27)32-30(36)34(29)23-14-16-25(17-15-23)35-24-11-5-6-12-24/h7-8,13-19,22,24,28-29H,3-6,9-12H2,1-2H3,(H,32,36)/t28-,29+/m1/s1.

What are the key properties of (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 500.71 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100605558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).