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

C32H34ClN5S — CID 100518154

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100518154) has the molecular formula C32H34ClN5S and a molecular weight of 556.18 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100518154
• Molecular Formula: C32H34ClN5S
• Molecular Weight: 556.18 g/mol
• Exact Mass: 555.22
• IUPAC Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C32H34ClN5S/c1-21-14-17-36(18-15-21)29-13-12-25(20-27(29)33)38-31(30(35-32(38)39)28-11-7-8-16-34-28)26-19-22(2)37(23(26)3)24-9-5-4-6-10-24/h4-13,16,19-21,30-31H,14-15,17-18H2,1-3H3,(H,35,39)/t30-,31+/m0/s1
• InChIKey: BQBUOFPXWKSZNV-IOWSJCHKSA-N
• XLogP: 7.56
• TPSA: 36.33 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	556.18
LogP ≤ 5	7.56
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': 'pyrrole_A(118)', '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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100518154) is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1-c1ccccc1.

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

The InChIKey is BQBUOFPXWKSZNV-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H34ClN5S/c1-21-14-17-36(18-15-21)29-13-12-25(20-27(29)33)38-31(30(35-32(38)39)28-11-7-8-16-34-28)26-19-22(2)37(23(26)3)24-9-5-4-6-10-24/h4-13,16,19-21,30-31H,14-15,17-18H2,1-3H3,(H,35,39)/t30-,31+/m0/s1.

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 556.18 g/mol, XLogP of 7.56, 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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100518154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).