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

C30H32N6OS — CID 100702871

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

N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100702871) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100702871
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-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(-c3ccccn3)c2C)c1
• InChI: InChI=1S/C30H32N6OS/c1-19-11-12-20(2)25(17-19)33-27(37)13-16-35-29(28(34-30(35)38)24-9-5-7-14-31-24)23-18-21(3)36(22(23)4)26-10-6-8-15-32-26/h5-12,14-15,17-18,28-29H,13,16H2,1-4H3,(H,33,37)(H,34,38)/t28-,29+/m0/s1
• InChIKey: FLJXMMUJRQVKRB-URLMMPGGSA-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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100702871) is N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-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(-c3ccccn3)c2C)c1.

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

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

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

N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-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,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100702871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).