1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C32H34ClN5S — CID 133157498

About 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157498) has the molecular formula C32H34ClN5S and a molecular weight of 556.18 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157498
• Molecular Formula: C32H34ClN5S
• Molecular Weight: 556.18 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c1
• InChI: InChI=1S/C32H34ClN5S/c1-21-8-6-9-24(17-21)37-15-7-11-29(37)31-30(27-10-4-5-14-34-27)35-32(39)38(31)25-12-13-28(26(33)18-25)36-19-22(2)16-23(3)20-36/h4-15,17-18,22-23,30-31H,16,19-20H2,1-3H3,(H,35,39)
• InChIKey: DEPFUWCZXIUMPG-UHFFFAOYSA-N
• XLogP: 7.49
• 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	7.49
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-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157498) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c1.

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

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

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 556.18 g/mol, XLogP of 7.49, 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-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).