5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H33N5O2S — CID 133222933

About 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222933) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222933
• Molecular Formula: C27H33N5O2S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.24
• IUPAC Name: 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCN3CCOCC3)c2C)c1
• InChI: InChI=1S/C27H33N5O2S/c1-19-17-23(20(2)32(19)21-7-6-8-22(18-21)33-3)26-25(24-9-4-5-10-28-24)29-27(35)31(26)12-11-30-13-15-34-16-14-30/h4-10,17-18,25-26H,11-16H2,1-3H3,(H,29,35)
• InChIKey: CQMACFKSPZQZOU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 54.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222933) is 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCN3CCOCC3)c2C)c1.

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

The InChIKey is CQMACFKSPZQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-19-17-23(20(2)32(19)21-7-6-8-22(18-21)33-3)26-25(24-9-4-5-10-28-24)29-27(35)31(26)12-11-30-13-15-34-16-14-30/h4-10,17-18,25-26H,11-16H2,1-3H3,(H,29,35).

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

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 491.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).