1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C30H29ClFN5S — CID 133241796

About 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133241796) has the molecular formula C30H29ClFN5S and a molecular weight of 546.12 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133241796
• Molecular Formula: C30H29ClFN5S
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(F)cc3)cc2Cl)CC1
• InChI: InChI=1S/C30H29ClFN5S/c1-20-13-17-35(18-14-20)26-12-11-23(19-24(26)31)37-29(28(34-30(37)38)25-5-2-3-15-33-25)27-6-4-16-36(27)22-9-7-21(32)8-10-22/h2-12,15-16,19-20,28-29H,13-14,17-18H2,1H3,(H,34,38)
• InChIKey: OGFPBNZYVOMBRK-UHFFFAOYSA-N
• XLogP: 7.08
• 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	546.12
LogP ≤ 5	7.08
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 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133241796) is 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(F)cc3)cc2Cl)CC1.

What is the InChIKey of 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is OGFPBNZYVOMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5S/c1-20-13-17-35(18-14-20)26-12-11-23(19-24(26)31)37-29(28(34-30(37)38)25-5-2-3-15-33-25)27-6-4-16-36(27)22-9-7-21(32)8-10-22/h2-12,15-16,19-20,28-29H,13-14,17-18H2,1H3,(H,34,38).

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

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 546.12 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133241796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).