5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H35N5O2S — CID 133182866

About 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182866) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182866
• Molecular Formula: C28H35N5O2S
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.25
• IUPAC Name: 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(CCCN3CCOCC3)c2C)c1
• InChI: InChI=1S/C28H35N5O2S/c1-20-18-24(21(2)32(20)13-7-12-31-14-16-35-17-15-31)27-26(25-10-4-5-11-29-25)30-28(36)33(27)22-8-6-9-23(19-22)34-3/h4-6,8-11,18-19,26-27H,7,12-17H2,1-3H3,(H,30,36)
• InChIKey: UURNJZUVIWLGPU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 54.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182866) is 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(CCCN3CCOCC3)c2C)c1.

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

The InChIKey is UURNJZUVIWLGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-20-18-24(21(2)32(20)13-7-12-31-14-16-35-17-15-31)27-26(25-10-4-5-11-29-25)30-28(36)33(27)22-8-6-9-23(19-22)34-3/h4-6,8-11,18-19,26-27H,7,12-17H2,1-3H3,(H,30,36).

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

5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 505.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).