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

C28H28N6OS — CID 100702802

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

N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100702802) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100702802
• Molecular Formula: C28H28N6OS
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1
• InChI: InChI=1S/C28H28N6OS/c1-19-8-9-20(2)23(18-19)31-25(35)12-17-34-27(26(32-28(34)36)22-6-3-4-13-30-22)24-7-5-16-33(24)21-10-14-29-15-11-21/h3-11,13-16,18,26-27H,12,17H2,1-2H3,(H,31,35)(H,32,36)/t26-,27+/m0/s1
• InChIKey: XIMAFXWYJVZGDO-RRPNLBNLSA-N
• XLogP: 4.89
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.89
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)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100702802) is N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1.

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

The InChIKey is XIMAFXWYJVZGDO-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-19-8-9-20(2)23(18-19)31-25(35)12-17-34-27(26(32-28(34)36)22-6-3-4-13-30-22)24-7-5-16-33(24)21-10-14-29-15-11-21/h3-11,13-16,18,26-27H,12,17H2,1-2H3,(H,31,35)(H,32,36)/t26-,27+/m0/s1.

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

N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 496.64 g/mol, XLogP of 4.89, 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)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100702802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).