N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine

C16H16ClFN6O2 — CID 157159810

About N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine

N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine (PubChem CID 157159810) has the molecular formula C16H16ClFN6O2 and a molecular weight of 378.80 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
• PubChem CID: 157159810
• Molecular Formula: C16H16ClFN6O2
• Molecular Weight: 378.80 g/mol
• Exact Mass: 378.10
• IUPAC Name: N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
• SMILES: ON=C(Cc1ccc(F)c(Cl)c1)c1nonc1CNCCc1cnc[nH]1
• InChI: InChI=1S/C16H16ClFN6O2/c17-12-5-10(1-2-13(12)18)6-14(22-25)16-15(23-26-24-16)8-19-4-3-11-7-20-9-21-11/h1-2,5,7,9,19,25H,3-4,6,8H2,(H,20,21)
• InChIKey: AMFUSETUMKASIL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 112.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.80
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine (CID 157159810) is N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine.

What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine is ON=C(Cc1ccc(F)c(Cl)c1)c1nonc1CNCCc1cnc[nH]1.

What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

The InChIKey is AMFUSETUMKASIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6O2/c17-12-5-10(1-2-13(12)18)6-14(22-25)16-15(23-26-24-16)8-19-4-3-11-7-20-9-21-11/h1-2,5,7,9,19,25H,3-4,6,8H2,(H,20,21).

What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine has a molecular weight of 378.80 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 157159810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).