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

C30H28Cl2N4OS2 — CID 100520682

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100520682) has the molecular formula C30H28Cl2N4OS2 and a molecular weight of 595.62 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100520682
• Molecular Formula: C30H28Cl2N4OS2
• Molecular Weight: 595.62 g/mol
• Exact Mass: 594.11
• IUPAC Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(Sc4ccc(Cl)cc4)o3)cc2Cl)CC1
• InChI: InChI=1S/C30H28Cl2N4OS2/c1-19-13-16-35(17-14-19)25-10-7-21(18-23(25)32)36-29(28(34-30(36)38)24-4-2-3-15-33-24)26-11-12-27(37-26)39-22-8-5-20(31)6-9-22/h2-12,15,18-19,28-29H,13-14,16-17H2,1H3,(H,34,38)/t28-,29+/m1/s1
• InChIKey: KXYBWVVFQMBNOP-WDYNHAJCSA-N
• XLogP: 8.55
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	8.55
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 (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100520682) is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(Sc4ccc(Cl)cc4)o3)cc2Cl)CC1.

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

The InChIKey is KXYBWVVFQMBNOP-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H28Cl2N4OS2/c1-19-13-16-35(17-14-19)25-10-7-21(18-23(25)32)36-29(28(34-30(36)38)24-4-2-3-15-33-24)26-11-12-27(37-26)39-22-8-5-20(31)6-9-22/h2-12,15,18-19,28-29H,13-14,16-17H2,1H3,(H,34,38)/t28-,29+/m1/s1.

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 595.62 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100520682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).