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

C31H34N6OS — CID 133209093

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

N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133209093) has the molecular formula C31H34N6OS and a molecular weight of 538.72 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 133209093
• Molecular Formula: C31H34N6OS
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3cccnc3)c2C)c1
• InChI: InChI=1S/C31H34N6OS/c1-20-10-11-21(2)27(16-20)34-28(38)12-15-36-30(29(35-31(36)39)26-9-5-6-14-33-26)25-17-22(3)37(23(25)4)19-24-8-7-13-32-18-24/h5-11,13-14,16-18,29-30H,12,15,19H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: SYKDGWHLASNOFW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	5.56
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-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133209093) is N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3cccnc3)c2C)c1.

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

The InChIKey is SYKDGWHLASNOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6OS/c1-20-10-11-21(2)27(16-20)34-28(38)12-15-36-30(29(35-31(36)39)26-9-5-6-14-33-26)25-17-22(3)37(23(25)4)19-24-8-7-13-32-18-24/h5-11,13-14,16-18,29-30H,12,15,19H2,1-4H3,(H,34,38)(H,35,39).

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

N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 538.72 g/mol, XLogP of 5.56, 8 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-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133209093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).