1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C32H33ClN4O2S — CID 133241821

About 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133241821) has the molecular formula C32H33ClN4O2S and a molecular weight of 573.16 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133241821
• Molecular Formula: C32H33ClN4O2S
• Molecular Weight: 573.16 g/mol
• Exact Mass: 572.20
• IUPAC Name: 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(N4CCC(C)CC4)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C32H33ClN4O2S/c1-3-38-24-10-7-22(8-11-24)28-13-14-29(39-28)31-30(26-6-4-5-17-34-26)35-32(40)37(31)23-9-12-27(25(33)20-23)36-18-15-21(2)16-19-36/h4-14,17,20-21,30-31H,3,15-16,18-19H2,1-2H3,(H,35,40)
• InChIKey: HJLJEJZOZXZKKM-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 53.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133241821) is 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(N4CCC(C)CC4)c(Cl)c3)o2)cc1.

What is the InChIKey of 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is HJLJEJZOZXZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2S/c1-3-38-24-10-7-22(8-11-24)28-13-14-29(39-28)31-30(26-6-4-5-17-34-26)35-32(40)37(31)23-9-12-27(25(33)20-23)36-18-15-21(2)16-19-36/h4-14,17,20-21,30-31H,3,15-16,18-19H2,1-2H3,(H,35,40).

What are the key properties of 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 573.16 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133241821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).