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

C34H38ClN5S — CID 133157521

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157521) has the molecular formula C34H38ClN5S and a molecular weight of 584.23 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157521
• Molecular Formula: C34H38ClN5S
• Molecular Weight: 584.23 g/mol
• Exact Mass: 583.25
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c1C
• InChI: InChI=1S/C34H38ClN5S/c1-21-16-22(2)20-38(19-21)31-14-13-26(18-28(31)35)40-33(32(37-34(40)41)29-11-8-9-15-36-29)27-17-24(4)39(25(27)5)30-12-7-6-10-23(30)3/h6-15,17-18,21-22,32-33H,16,19-20H2,1-5H3,(H,37,41)
• InChIKey: IDELWIIDLWQHFM-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.23
LogP ≤ 5	8.11
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 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157521) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c1C.

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

The InChIKey is IDELWIIDLWQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5S/c1-21-16-22(2)20-38(19-21)31-14-13-26(18-28(31)35)40-33(32(37-34(40)41)29-11-8-9-15-36-29)27-17-24(4)39(25(27)5)30-12-7-6-10-23(30)3/h6-15,17-18,21-22,32-33H,16,19-20H2,1-5H3,(H,37,41).

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 584.23 g/mol, XLogP of 8.11, 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-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).