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

C30H38ClN5OS — CID 133157517

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157517) has the molecular formula C30H38ClN5OS and a molecular weight of 552.19 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157517
• Molecular Formula: C30H38ClN5OS
• Molecular Weight: 552.19 g/mol
• Exact Mass: 551.25
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCn1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c1C
• InChI: InChI=1S/C30H38ClN5OS/c1-19-14-20(2)18-34(17-19)27-10-9-23(16-25(27)31)36-29(24-15-21(3)35(22(24)4)12-13-37-5)28(33-30(36)38)26-8-6-7-11-32-26/h6-11,15-16,19-20,28-29H,12-14,17-18H2,1-5H3,(H,33,38)
• InChIKey: OUHQCYNBCXZNIN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.19
LogP ≤ 5	6.46
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': '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-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157517) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COCCn1c(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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is OUHQCYNBCXZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5OS/c1-19-14-20(2)18-34(17-19)27-10-9-23(16-25(27)31)36-29(24-15-21(3)35(22(24)4)12-13-37-5)28(33-30(36)38)26-8-6-7-11-32-26/h6-11,15-16,19-20,28-29H,12-14,17-18H2,1-5H3,(H,33,38).

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 552.19 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).