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

C33H37N5O2S — CID 100596915

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

(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100596915) has the molecular formula C33H37N5O2S and a molecular weight of 567.76 g/mol. Its IUPAC name is (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100596915
• Molecular Formula: C33H37N5O2S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.27
• IUPAC Name: (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)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)n1-c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C33H37N5O2S/c1-22(2)40-28-14-12-27(13-15-28)38-32(31(35-33(38)41)30-7-5-6-16-34-30)29-21-23(3)37(24(29)4)26-10-8-25(9-11-26)36-17-19-39-20-18-36/h5-16,21-22,31-32H,17-20H2,1-4H3,(H,35,41)/t31-,32-/m1/s1
• InChIKey: IDEMLFXNNNERIT-ROJLCIKYSA-N
• XLogP: 6.29
• TPSA: 54.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100596915) is (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)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)n1-c1ccc(N2CCOCC2)cc1.

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

The InChIKey is IDEMLFXNNNERIT-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H37N5O2S/c1-22(2)40-28-14-12-27(13-15-28)38-32(31(35-33(38)41)30-7-5-6-16-34-30)29-21-23(3)37(24(29)4)26-10-8-25(9-11-26)36-17-19-39-20-18-36/h5-16,21-22,31-32H,17-20H2,1-4H3,(H,35,41)/t31-,32-/m1/s1.

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

(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 567.76 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100596915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).