N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

C24H20FN5O4S — CID 4649158

About N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide (PubChem CID 4649158) has the molecular formula C24H20FN5O4S and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 4649158
• Molecular Formula: C24H20FN5O4S
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccnc3)C2=S)cc1
• InChI: InChI=1S/C24H20FN5O4S/c1-34-19-10-8-18(9-11-19)29-23(33)20(13-21(31)27-17-6-4-16(25)5-7-17)30(24(29)35)28-22(32)15-3-2-12-26-14-15/h2-12,14,20H,13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: VBQLRBXFPJOFTM-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	2.91
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-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide (CID 4649158) is N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide is COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccnc3)C2=S)cc1.

What is the InChIKey of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is VBQLRBXFPJOFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4S/c1-34-19-10-8-18(9-11-19)29-23(33)20(13-21(31)27-17-6-4-16(25)5-7-17)30(24(29)35)28-22(32)15-3-2-12-26-14-15/h2-12,14,20H,13H2,1H3,(H,27,31)(H,28,32).

What are the key properties of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 4649158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).