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

C30H28Cl2N4OS — CID 100520782

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100520782) has the molecular formula C30H28Cl2N4OS and a molecular weight of 563.55 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100520782
• Molecular Formula: C30H28Cl2N4OS
• Molecular Weight: 563.55 g/mol
• Exact Mass: 562.14
• IUPAC Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1
• InChI: InChI=1S/C30H28Cl2N4OS/c1-19-13-16-35(17-14-19)25-10-9-22(18-23(25)32)36-29(28(34-30(36)38)24-4-2-3-15-33-24)27-12-11-26(37-27)20-5-7-21(31)8-6-20/h2-12,15,18-19,28-29H,13-14,16-17H2,1H3,(H,34,38)/t28-,29-/m0/s1
• InChIKey: DGIOZCYSQQXCKK-VMPREFPWSA-N
• XLogP: 8.06
• 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	563.55
LogP ≤ 5	8.06
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 (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100520782) is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1.

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

The InChIKey is DGIOZCYSQQXCKK-VMPREFPWSA-N. The full InChI is InChI=1S/C30H28Cl2N4OS/c1-19-13-16-35(17-14-19)25-10-9-22(18-23(25)32)36-29(28(34-30(36)38)24-4-2-3-15-33-24)27-12-11-26(37-27)20-5-7-21(31)8-6-20/h2-12,15,18-19,28-29H,13-14,16-17H2,1H3,(H,34,38)/t28-,29-/m0/s1.

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 563.55 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100520782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).