(4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H29N5S — CID 100525722

About (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525722) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525722
• Molecular Formula: C25H29N5S
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.21
• IUPAC Name: (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccnc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C
• InChI: InChI=1S/C25H29N5S/c1-16-9-8-14-27-24(16)29-17(2)15-20(18(29)3)23-22(21-12-6-7-13-26-21)28-25(31)30(23)19-10-4-5-11-19/h6-9,12-15,19,22-23H,4-5,10-11H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
• InChIKey: CGNMWBTYJQLEOP-PKTZIBPZSA-N
• XLogP: 5.11
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100525722) is (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccnc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C.

What is the InChIKey of (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CGNMWBTYJQLEOP-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H29N5S/c1-16-9-8-14-27-24(16)29-17(2)15-20(18(29)3)23-22(21-12-6-7-13-26-21)28-25(31)30(23)19-10-4-5-11-19/h6-9,12-15,19,22-23H,4-5,10-11H2,1-3H3,(H,28,31)/t22-,23+/m1/s1.

What are the key properties of (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 431.61 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).