N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide

C13H14BrFN6O4 — CID 139339337

IUPACN-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide
SMILESCC(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H14BrFN6O4/c1-7(22)16-4-5-24-20-13-11(19-25-21-13)12(18-23)17-8-2-3-10(15)9(14)6-8/h2-3,6,23H,4-5H2,1H3,(H,16,22)(H,17,18)(H,20,21)
InChIKeyWCBRCFVTWDLVFH-UHFFFAOYSA-N
MW417.20 g/mol
LogP1.51
Rot. Bonds7

About N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide

N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide (PubChem CID 139339337) has the molecular formula C13H14BrFN6O4 and a molecular weight of 417.20 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide
PubChem CID139339337
Molecular FormulaC13H14BrFN6O4
Molecular Weight417.20 g/mol
Exact Mass416.02
IUPAC NameN-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide
SMILESCC(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H14BrFN6O4/c1-7(22)16-4-5-24-20-13-11(19-25-21-13)12(18-23)17-8-2-3-10(15)9(14)6-8/h2-3,6,23H,4-5H2,1H3,(H,16,22)(H,17,18)(H,20,21)
InChIKeyWCBRCFVTWDLVFH-UHFFFAOYSA-N
XLogP1.51
TPSA133.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.20
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide?
The IUPAC name of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide (CID 139339337) is N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide?
The canonical SMILES for N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide is CC(=O)NCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide?
The InChIKey is WCBRCFVTWDLVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN6O4/c1-7(22)16-4-5-24-20-13-11(19-25-21-13)12(18-23)17-8-2-3-10(15)9(14)6-8/h2-3,6,23H,4-5H2,1H3,(H,16,22)(H,17,18)(H,20,21).
What are the key properties of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide?
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide has a molecular weight of 417.20 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide is sourced from PubChem (CID 139339337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).