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

C31H30Cl2N4OS — CID 100521165

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

(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100521165) has the molecular formula C31H30Cl2N4OS and a molecular weight of 577.58 g/mol. Its IUPAC name is (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100521165
• Molecular Formula: C31H30Cl2N4OS
• Molecular Weight: 577.58 g/mol
• Exact Mass: 576.15
• IUPAC Name: (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1
• InChI: InChI=1S/C31H30Cl2N4OS/c1-19-13-16-36(17-14-19)26-10-9-21(18-24(26)33)37-30(29(35-31(37)39)25-8-3-4-15-34-25)28-12-11-27(38-28)22-6-5-7-23(32)20(22)2/h3-12,15,18-19,29-30H,13-14,16-17H2,1-2H3,(H,35,39)/t29-,30-/m1/s1
• InChIKey: IKAXWFNEEOGSBC-LOYHVIPDSA-N
• XLogP: 8.37
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	8.37
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 (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100521165) is (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1.

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

The InChIKey is IKAXWFNEEOGSBC-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H30Cl2N4OS/c1-19-13-16-36(17-14-19)26-10-9-21(18-24(26)33)37-30(29(35-31(37)39)25-8-3-4-15-34-25)28-12-11-27(38-28)22-6-5-7-23(32)20(22)2/h3-12,15,18-19,29-30H,13-14,16-17H2,1-2H3,(H,35,39)/t29-,30-/m1/s1.

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

(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 577.58 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100521165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).