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

C31H30BrClN4OS — CID 125080686

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

(4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080686) has the molecular formula C31H30BrClN4OS and a molecular weight of 622.03 g/mol. Its IUPAC name is (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125080686
• Molecular Formula: C31H30BrClN4OS
• Molecular Weight: 622.03 g/mol
• Exact Mass: 620.10
• IUPAC Name: (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-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(-c4ccc(Br)cc4)o3)cc2Cl)C1
• InChI: InChI=1S/C31H30BrClN4OS/c1-19-15-20(2)18-36(17-19)26-11-10-23(16-24(26)33)37-30(29(35-31(37)39)25-5-3-4-14-34-25)28-13-12-27(38-28)21-6-8-22(32)9-7-21/h3-14,16,19-20,29-30H,15,17-18H2,1-2H3,(H,35,39)/t19-,20+,29-,30+/m0/s1
• InChIKey: UAJZOVDPGQEUFC-NELHGCTQSA-N
• XLogP: 8.42
• 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	622.03
LogP ≤ 5	8.42
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,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080686) is (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-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(-c4ccc(Br)cc4)o3)cc2Cl)C1.

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

The InChIKey is UAJZOVDPGQEUFC-NELHGCTQSA-N. The full InChI is InChI=1S/C31H30BrClN4OS/c1-19-15-20(2)18-36(17-19)26-11-10-23(16-24(26)33)37-30(29(35-31(37)39)25-5-3-4-14-34-25)28-13-12-27(38-28)21-6-8-22(32)9-7-21/h3-14,16,19-20,29-30H,15,17-18H2,1-2H3,(H,35,39)/t19-,20+,29-,30+/m0/s1.

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

(4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 622.03 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).