(4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

C31H33ClN6S — CID 125079075

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

(4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 125079075) has the molecular formula C31H33ClN6S and a molecular weight of 557.17 g/mol. Its IUPAC name is (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
• PubChem CID: 125079075
• Molecular Formula: C31H33ClN6S
• Molecular Weight: 557.17 g/mol
• Exact Mass: 556.22
• IUPAC Name: (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
• SMILES: C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3Cc3ccccn3)cc2Cl)C1
• InChI: InChI=1S/C31H33ClN6S/c1-21-16-22(2)19-37(18-21)27-12-11-24(17-25(27)32)38-30(29(35-31(38)39)26-9-4-6-14-34-26)28-10-7-15-36(28)20-23-8-3-5-13-33-23/h3-15,17,21-22,29-30H,16,18-20H2,1-2H3,(H,35,39)/t21-,22+,29-,30+/m0/s1
• InChIKey: LDDNHDWGDNPFID-LNOJOOMQSA-N
• XLogP: 6.64
• TPSA: 49.22 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	557.17
LogP ≤ 5	6.64
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 (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 125079075) is (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3Cc3ccccn3)cc2Cl)C1.

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

The InChIKey is LDDNHDWGDNPFID-LNOJOOMQSA-N. The full InChI is InChI=1S/C31H33ClN6S/c1-21-16-22(2)19-37(18-21)27-12-11-24(17-25(27)32)38-30(29(35-31(38)39)26-9-4-6-14-34-26)28-10-7-15-36(28)20-23-8-3-5-13-33-23/h3-15,17,21-22,29-30H,16,18-20H2,1-2H3,(H,35,39)/t21-,22+,29-,30+/m0/s1.

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

(4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 557.17 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 125079075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).