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

C30H32N6OS — CID 100702916

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

N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100702916) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100702916
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1
• InChI: InChI=1S/C30H32N6OS/c1-19-10-11-20(2)26(16-19)33-27(37)12-15-35-29(28(34-30(35)38)25-9-5-6-14-32-25)24-17-21(3)36(22(24)4)23-8-7-13-31-18-23/h5-11,13-14,16-18,28-29H,12,15H2,1-4H3,(H,33,37)(H,34,38)/t28-,29-/m0/s1
• InChIKey: KEQHDCBWORRTON-VMPREFPWSA-N
• XLogP: 5.50
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100702916) is N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)c1.

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

The InChIKey is KEQHDCBWORRTON-VMPREFPWSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-19-10-11-20(2)26(16-19)33-27(37)12-15-35-29(28(34-30(35)38)25-9-5-6-14-32-25)24-17-21(3)36(22(24)4)23-8-7-13-31-18-23/h5-11,13-14,16-18,28-29H,12,15H2,1-4H3,(H,33,37)(H,34,38)/t28-,29-/m0/s1.

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

N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 524.69 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100702916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).