N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide

C28H29N5O2S — CID 133157311

About N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide

N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (PubChem CID 133157311) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• PubChem CID: 133157311
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccco2)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C28H29N5O2S/c1-18(2)27(34)30-22-12-11-20(16-19(22)3)33-26(25(31-28(33)36)23-9-4-5-13-29-23)24-10-6-14-32(24)17-21-8-7-15-35-21/h4-16,18,25-26H,17H2,1-3H3,(H,30,34)(H,31,36)
• InChIKey: JFSXBZXEJPEPST-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 75.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.60
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-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (CID 133157311) is N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccco2)ccc1NC(=O)C(C)C.

What is the InChIKey of N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The InChIKey is JFSXBZXEJPEPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-18(2)27(34)30-22-12-11-20(16-19(22)3)33-26(25(31-28(33)36)23-9-4-5-13-29-23)24-10-6-14-32(24)17-21-8-7-15-35-21/h4-16,18,25-26H,17H2,1-3H3,(H,30,34)(H,31,36).

What are the key properties of N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 499.64 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 133157311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).