2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide

C25H29N5O3S — CID 133243461

About 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide

2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (PubChem CID 133243461) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• PubChem CID: 133243461
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• SMILES: COCCn1cccc1C1C(c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(C)c1
• InChI: InChI=1S/C25H29N5O3S/c1-17-15-18(9-10-19(17)27-22(31)16-33-3)30-24(21-8-6-12-29(21)13-14-32-2)23(28-25(30)34)20-7-4-5-11-26-20/h4-12,15,23-24H,13-14,16H2,1-3H3,(H,27,31)(H,28,34)
• InChIKey: RFLJRRZLYFSIAE-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (CID 133243461) is 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is COCCn1cccc1C1C(c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(C)c1.

What is the InChIKey of 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The InChIKey is RFLJRRZLYFSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17-15-18(9-10-19(17)27-22(31)16-33-3)30-24(21-8-6-12-29(21)13-14-32-2)23(28-25(30)34)20-7-4-5-11-26-20/h4-12,15,23-24H,13-14,16H2,1-3H3,(H,27,31)(H,28,34).

What are the key properties of 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide has a molecular weight of 479.61 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 133243461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).