(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C22H28N4O2S — CID 125080293

About (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080293) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125080293
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1C[C@H]1CCCO1
• InChI: InChI=1S/C22H28N4O2S/c29-22-24-20(18-8-1-2-10-23-18)21(26(22)15-17-7-5-13-28-17)19-9-3-11-25(19)14-16-6-4-12-27-16/h1-3,8-11,16-17,20-21H,4-7,12-15H2,(H,24,29)/t16-,17-,20-,21+/m1/s1
• InChIKey: RHNMNDDUBMMESE-DGQTTZFYSA-N
• XLogP: 3.21
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080293) is (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1C[C@H]1CCCO1.

What is the InChIKey of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is RHNMNDDUBMMESE-DGQTTZFYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c29-22-24-20(18-8-1-2-10-23-18)21(26(22)15-17-7-5-13-28-17)19-9-3-11-25(19)14-16-6-4-12-27-16/h1-3,8-11,16-17,20-21H,4-7,12-15H2,(H,24,29)/t16-,17-,20-,21+/m1/s1.

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

(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 412.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).