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

C32H32ClN5O4S — CID 133157620

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157620) has the molecular formula C32H32ClN5O4S and a molecular weight of 618.16 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157620
• Molecular Formula: C32H32ClN5O4S
• Molecular Weight: 618.16 g/mol
• Exact Mass: 617.19
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)o1
• InChI: InChI=1S/C32H32ClN5O4S/c1-19-14-20(2)18-36(17-19)26-10-8-21(15-24(26)33)37-31(30(35-32(37)43)25-6-4-5-13-34-25)28-12-11-27(42-28)23-9-7-22(38(39)40)16-29(23)41-3/h4-13,15-16,19-20,30-31H,14,17-18H2,1-3H3,(H,35,43)
• InChIKey: HHDGKRXRCXNLAO-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 96.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157620) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-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-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)o1.

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

The InChIKey is HHDGKRXRCXNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O4S/c1-19-14-20(2)18-36(17-19)26-10-8-21(15-24(26)33)37-31(30(35-32(37)43)25-6-4-5-13-34-25)28-12-11-27(42-28)23-9-7-22(38(39)40)16-29(23)41-3/h4-13,15-16,19-20,30-31H,14,17-18H2,1-3H3,(H,35,43).

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 618.16 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).