1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C31H31ClN4OS — CID 133157598

About 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157598) has the molecular formula C31H31ClN4OS and a molecular weight of 543.14 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157598
• Molecular Formula: C31H31ClN4OS
• Molecular Weight: 543.14 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccccc4)o3)cc2Cl)C1
• InChI: InChI=1S/C31H31ClN4OS/c1-20-16-21(2)19-35(18-20)26-12-11-23(17-24(26)32)36-30(29(34-31(36)38)25-10-6-7-15-33-25)28-14-13-27(37-28)22-8-4-3-5-9-22/h3-15,17,20-21,29-30H,16,18-19H2,1-2H3,(H,34,38)
• InChIKey: CGKFXGQNILESOW-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.14
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157598) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccccc4)o3)cc2Cl)C1.

What is the InChIKey of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CGKFXGQNILESOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4OS/c1-20-16-21(2)19-35(18-20)26-12-11-23(17-24(26)32)36-30(29(34-31(36)38)25-10-6-7-15-33-25)28-14-13-27(37-28)22-8-4-3-5-9-22/h3-15,17,20-21,29-30H,16,18-19H2,1-2H3,(H,34,38).

What are the key properties of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 543.14 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).