N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide

C22H31FN8O5 — CID 89217947

About N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide

N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide (PubChem CID 89217947) has the molecular formula C22H31FN8O5 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide
• PubChem CID: 89217947
• Molecular Formula: C22H31FN8O5
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide
• SMILES: CCN(CCON(C)C(=O)CNCc1cn[nH]n1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
• InChI: InChI=1S/C22H31FN8O5/c1-4-30(7-8-35-29(3)21(33)13-24-10-16-11-26-28-27-16)20-6-5-17(9-19(20)23)31-14-18(36-22(31)34)12-25-15(2)32/h5-6,9,11,18,24H,4,7-8,10,12-14H2,1-3H3,(H,25,32)(H,26,27,28)/t18-/m0/s1
• InChIKey: KJLOZMNJZYCCQG-SFHVURJKSA-N
• XLogP: 0.41
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide?

The IUPAC name of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide (CID 89217947) is N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide.

What is the SMILES notation for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide?

The canonical SMILES for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide is CCN(CCON(C)C(=O)CNCc1cn[nH]n1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F.

What is the InChIKey of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide?

The InChIKey is KJLOZMNJZYCCQG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31FN8O5/c1-4-30(7-8-35-29(3)21(33)13-24-10-16-11-26-28-27-16)20-6-5-17(9-19(20)23)31-14-18(36-22(31)34)12-25-15(2)32/h5-6,9,11,18,24H,4,7-8,10,12-14H2,1-3H3,(H,25,32)(H,26,27,28)/t18-/m0/s1.

What are the key properties of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide?

N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide has a molecular weight of 506.54 g/mol, XLogP of 0.41, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide is sourced from PubChem (CID 89217947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).