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

C25H29N5O3S — CID 133242924

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

N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 133242924) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 133242924
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2CCOC)cc1OC
• InChI: InChI=1S/C25H29N5O3S/c1-4-22(31)27-18-11-10-17(16-21(18)33-3)30-24(20-9-7-13-29(20)14-15-32-2)23(28-25(30)34)19-8-5-6-12-26-19/h5-13,16,23-24H,4,14-15H2,1-3H3,(H,27,31)(H,28,34)
• InChIKey: QSFZSTCEUIYQKN-UHFFFAOYSA-N
• XLogP: 4.06
• 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	4.06
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 N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 133242924) is N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2CCOC)cc1OC.

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

The InChIKey is QSFZSTCEUIYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-4-22(31)27-18-11-10-17(16-21(18)33-3)30-24(20-9-7-13-29(20)14-15-32-2)23(28-25(30)34)19-8-5-6-12-26-19/h5-13,16,23-24H,4,14-15H2,1-3H3,(H,27,31)(H,28,34).

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

N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 479.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 133242924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).