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

C29H28FN5OS — CID 100706079

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

N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100706079) has the molecular formula C29H28FN5OS and a molecular weight of 513.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100706079
• Molecular Formula: C29H28FN5OS
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H28FN5OS/c1-19-8-9-20(2)24(18-19)32-26(36)14-17-35-28(27(33-29(35)37)23-6-3-4-15-31-23)25-7-5-16-34(25)22-12-10-21(30)11-13-22/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,32,36)(H,33,37)/t27-,28-/m1/s1
• InChIKey: AZMUGAOAVPDZFA-VSGBNLITSA-N
• XLogP: 5.63
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100706079) is N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(F)cc2)c1.

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

The InChIKey is AZMUGAOAVPDZFA-VSGBNLITSA-N. The full InChI is InChI=1S/C29H28FN5OS/c1-19-8-9-20(2)24(18-19)32-26(36)14-17-35-28(27(33-29(35)37)23-6-3-4-15-31-23)25-7-5-16-34(25)22-12-10-21(30)11-13-22/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,32,36)(H,33,37)/t27-,28-/m1/s1.

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

N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 513.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100706079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).