N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

C31H33N5OS — CID 100555508

About N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100555508) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100555508
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(C)cc3)c2C)cc1C
• InChI: InChI=1S/C31H33N5OS/c1-6-28(37)33-26-15-14-24(17-20(26)3)36-30(29(34-31(36)38)27-9-7-8-16-32-27)25-18-21(4)35(22(25)5)23-12-10-19(2)11-13-23/h7-18,29-30H,6H2,1-5H3,(H,33,37)(H,34,38)/t29-,30-/m1/s1
• InChIKey: VGNDRVCCSMRRGI-LOYHVIPDSA-N
• XLogP: 6.63
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
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 N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100555508) is N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The canonical SMILES for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(C)cc3)c2C)cc1C.

What is the InChIKey of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The InChIKey is VGNDRVCCSMRRGI-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-6-28(37)33-26-15-14-24(17-20(26)3)36-30(29(34-31(36)38)27-9-7-8-16-32-27)25-18-21(4)35(22(25)5)23-12-10-19(2)11-13-23/h7-18,29-30H,6H2,1-5H3,(H,33,37)(H,34,38)/t29-,30-/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 523.71 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100555508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).