(4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H29N5O3S — CID 100525435

About (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525435) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525435
• Molecular Formula: C26H29N5O3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.20
• IUPAC Name: (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C
• InChI: InChI=1S/C26H29N5O3S/c1-16-14-20(17(2)29(16)22-12-11-19(31(32)33)15-23(22)34-3)25-24(21-10-6-7-13-27-21)28-26(35)30(25)18-8-4-5-9-18/h6-7,10-15,18,24-25H,4-5,8-9H2,1-3H3,(H,28,35)/t24-,25+/m1/s1
• InChIKey: OQBOHKMKPZYFIK-RPBOFIJWSA-N
• XLogP: 5.32
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100525435) is (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C.

What is the InChIKey of (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is OQBOHKMKPZYFIK-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16-14-20(17(2)29(16)22-12-11-19(31(32)33)15-23(22)34-3)25-24(21-10-6-7-13-27-21)28-26(35)30(25)18-8-4-5-9-18/h6-7,10-15,18,24-25H,4-5,8-9H2,1-3H3,(H,28,35)/t24-,25+/m1/s1.

What are the key properties of (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 491.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-cyclopentyl-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).