(4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H31N5OS — CID 100597228

About (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100597228) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100597228
• Molecular Formula: C29H31N5OS
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.22
• IUPAC Name: (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1
• InChI: InChI=1S/C29H31N5OS/c1-19(2)35-24-10-8-23(9-11-24)34-28(27(32-29(34)36)26-7-5-6-14-31-26)25-17-20(3)33(21(25)4)18-22-12-15-30-16-13-22/h5-17,19,27-28H,18H2,1-4H3,(H,32,36)/t27-,28-/m0/s1
• InChIKey: NGZHXEXNPMROLO-NSOVKSMOSA-N
• XLogP: 5.91
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100597228) is (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccncc1.

What is the InChIKey of (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is NGZHXEXNPMROLO-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-19(2)35-24-10-8-23(9-11-24)34-28(27(32-29(34)36)26-7-5-6-14-31-26)25-17-20(3)33(21(25)4)18-22-12-15-30-16-13-22/h5-17,19,27-28H,18H2,1-4H3,(H,32,36)/t27-,28-/m0/s1.

What are the key properties of (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 497.67 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100597228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).