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

C31H33ClN6S — CID 100517100

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100517100) has the molecular formula C31H33ClN6S and a molecular weight of 557.17 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-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-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100517100
• Molecular Formula: C31H33ClN6S
• Molecular Weight: 557.17 g/mol
• Exact Mass: 556.22
• IUPAC Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-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-c1ccccn1
• InChI: InChI=1S/C31H33ClN6S/c1-20-12-16-36(17-13-20)27-11-10-23(19-25(27)32)38-30(29(35-31(38)39)26-8-4-6-14-33-26)24-18-21(2)37(22(24)3)28-9-5-7-15-34-28/h4-11,14-15,18-20,29-30H,12-13,16-17H2,1-3H3,(H,35,39)/t29-,30+/m0/s1
• InChIKey: NKZGXQBXPPSPLA-XZWHSSHBSA-N
• XLogP: 6.95
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.17
LogP ≤ 5	6.95
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': '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-pyridin-2-ylpyrrol-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-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100517100) is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-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-pyridin-2-ylpyrrol-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-pyridin-2-ylpyrrol-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-c1ccccn1.

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

The InChIKey is NKZGXQBXPPSPLA-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H33ClN6S/c1-20-12-16-36(17-13-20)27-11-10-23(19-25(27)32)38-30(29(35-31(38)39)26-8-4-6-14-33-26)24-18-21(2)37(22(24)3)28-9-5-7-15-34-28/h4-11,14-15,18-20,29-30H,12-13,16-17H2,1-3H3,(H,35,39)/t29-,30+/m0/s1.

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 557.17 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100517100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).