5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H32N6OS — CID 133156711

About 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156711) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156711
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(N4CCOCC4)cc3)c2C)nc1
• InChI: InChI=1S/C30H32N6OS/c1-20-7-12-27(32-19-20)35-21(2)18-25(22(35)3)29-28(26-6-4-5-13-31-26)33-30(38)36(29)24-10-8-23(9-11-24)34-14-16-37-17-15-34/h4-13,18-19,28-29H,14-17H2,1-3H3,(H,33,38)
• InChIKey: IXOURXMZZORQFX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156711) is 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(N4CCOCC4)cc3)c2C)nc1.

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

The InChIKey is IXOURXMZZORQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-20-7-12-27(32-19-20)35-21(2)18-25(22(35)3)29-28(26-6-4-5-13-31-26)33-30(38)36(29)24-10-8-23(9-11-24)34-14-16-37-17-15-34/h4-13,18-19,28-29H,14-17H2,1-3H3,(H,33,38).

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

5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 524.69 g/mol, XLogP of 5.21, 5 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-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).