N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide

C22H28FN7O5S — CID 173475339

About N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide

N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide (PubChem CID 173475339) has the molecular formula C22H28FN7O5S and a molecular weight of 521.58 g/mol. Its IUPAC name is N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide
• PubChem CID: 173475339
• Molecular Formula: C22H28FN7O5S
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.19
• IUPAC Name: N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide
• SMILES: C=C(/C(=C(\N=CN)Nc1ccc(S(C)(=O)=O)cc1F)[N+](=O)[O-])N1CCC(c2nc(C(C)C)no2)CC1
• InChI: InChI=1S/C22H28FN7O5S/c1-13(2)20-27-22(35-28-20)15-7-9-29(10-8-15)14(3)19(30(31)32)21(25-12-24)26-18-6-5-16(11-17(18)23)36(4,33)34/h5-6,11-13,15,26H,3,7-10H2,1-2,4H3,(H2,24,25)/b21-19-
• InChIKey: XJGJPQYIBCZCRR-VZCXRCSSSA-N
• XLogP: 2.97
• TPSA: 169.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?

The IUPAC name of N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide (CID 173475339) is N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide.

What is the SMILES notation for N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?

The canonical SMILES for N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide is C=C(/C(=C(\N=CN)Nc1ccc(S(C)(=O)=O)cc1F)[N+](=O)[O-])N1CCC(c2nc(C(C)C)no2)CC1.

What is the InChIKey of N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?

The InChIKey is XJGJPQYIBCZCRR-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H28FN7O5S/c1-13(2)20-27-22(35-28-20)15-7-9-29(10-8-15)14(3)19(30(31)32)21(25-12-24)26-18-6-5-16(11-17(18)23)36(4,33)34/h5-6,11-13,15,26H,3,7-10H2,1-2,4H3,(H2,24,25)/b21-19-.

What are the key properties of N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?

N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide has a molecular weight of 521.58 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1E)-1-(2-fluoro-4-methylsulfonylanilino)-2-nitro-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 173475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).