(4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

C22H30N4O2S — CID 125081103

About (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081103) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125081103
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1C
• InChI: InChI=1S/C22H30N4O2S/c1-15-13-18(16(2)25(15)10-12-27-3)21-20(19-8-4-5-9-23-19)24-22(29)26(21)14-17-7-6-11-28-17/h4-5,8-9,13,17,20-21H,6-7,10-12,14H2,1-3H3,(H,24,29)/t17-,20-,21-/m1/s1
• InChIKey: WRNFINVZKZZPCA-DUXKGJEZSA-N
• XLogP: 3.30
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	3.30
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)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125081103) is (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1C.

What is the InChIKey of (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is WRNFINVZKZZPCA-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-15-13-18(16(2)25(15)10-12-27-3)21-20(19-8-4-5-9-23-19)24-22(29)26(21)14-17-7-6-11-28-17/h4-5,8-9,13,17,20-21H,6-7,10-12,14H2,1-3H3,(H,24,29)/t17-,20-,21-/m1/s1.

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

(4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 414.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).