(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C31H31ClN4OS2 — CID 125079322

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

(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125079322) has the molecular formula C31H31ClN4OS2 and a molecular weight of 575.20 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125079322
• Molecular Formula: C31H31ClN4OS2
• Molecular Weight: 575.20 g/mol
• Exact Mass: 574.16
• IUPAC Name: (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(Sc4ccccc4)o3)cc2Cl)C1
• InChI: InChI=1S/C31H31ClN4OS2/c1-20-16-21(2)19-35(18-20)26-12-11-22(17-24(26)32)36-30(29(34-31(36)38)25-10-6-7-15-33-25)27-13-14-28(37-27)39-23-8-4-3-5-9-23/h3-15,17,20-21,29-30H,16,18-19H2,1-2H3,(H,34,38)/t20-,21+,29-,30+/m1/s1
• InChIKey: MIRDEXRYUSPLHF-JMGNVCAQSA-N
• XLogP: 8.14
• 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	575.20
LogP ≤ 5	8.14
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 125079322) is (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(Sc4ccccc4)o3)cc2Cl)C1.

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

The InChIKey is MIRDEXRYUSPLHF-JMGNVCAQSA-N. The full InChI is InChI=1S/C31H31ClN4OS2/c1-20-16-21(2)19-35(18-20)26-12-11-22(17-24(26)32)36-30(29(34-31(36)38)25-10-6-7-15-33-25)27-13-14-28(37-27)39-23-8-4-3-5-9-23/h3-15,17,20-21,29-30H,16,18-19H2,1-2H3,(H,34,38)/t20-,21+,29-,30+/m1/s1.

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

(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 575.20 g/mol, XLogP of 8.14, 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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125079322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).