(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H33N5OS — CID 100607913

About (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100607913) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100607913
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1
• InChI: InChI=1S/C31H33N5OS/c1-34(2)22-12-14-23(15-13-22)35-21-7-11-28(35)30-29(27-10-5-6-20-32-27)33-31(38)36(30)24-16-18-26(19-17-24)37-25-8-3-4-9-25/h5-7,10-21,25,29-30H,3-4,8-9H2,1-2H3,(H,33,38)/t29-,30-/m1/s1
• InChIKey: YUPKGVCIAOWFDE-LOYHVIPDSA-N
• XLogP: 6.44
• 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	523.71
LogP ≤ 5	6.44
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 (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100607913) is (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1.

What is the InChIKey of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is YUPKGVCIAOWFDE-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-34(2)22-12-14-23(15-13-22)35-21-7-11-28(35)30-29(27-10-5-6-20-32-27)33-31(38)36(30)24-16-18-26(19-17-24)37-25-8-3-4-9-25/h5-7,10-21,25,29-30H,3-4,8-9H2,1-2H3,(H,33,38)/t29-,30-/m1/s1.

What are the key properties of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 523.71 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100607913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).