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

C31H32ClN5S — CID 100521709

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100521709) has the molecular formula C31H32ClN5S and a molecular weight of 542.15 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100521709
• Molecular Formula: C31H32ClN5S
• Molecular Weight: 542.15 g/mol
• Exact Mass: 541.21
• IUPAC Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)n1-c1ccccc1
• InChI: InChI=1S/C31H32ClN5S/c1-21-15-18-35(19-16-21)27-14-12-24(20-25(27)32)37-30(29(34-31(37)38)26-10-6-7-17-33-26)28-13-11-22(2)36(28)23-8-4-3-5-9-23/h3-14,17,20-21,29-30H,15-16,18-19H2,1-2H3,(H,34,38)/t29-,30+/m1/s1
• InChIKey: XRFXHKGIOIIOFV-IHLOFXLRSA-N
• XLogP: 7.25
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.15
LogP ≤ 5	7.25
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 (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100521709) is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)n1-c1ccccc1.

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

The InChIKey is XRFXHKGIOIIOFV-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H32ClN5S/c1-21-15-18-35(19-16-21)27-14-12-24(20-25(27)32)37-30(29(34-31(37)38)26-10-6-7-17-33-26)28-13-11-22(2)36(28)23-8-4-3-5-9-23/h3-14,17,20-21,29-30H,15-16,18-19H2,1-2H3,(H,34,38)/t29-,30+/m1/s1.

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 542.15 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100521709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).