N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide

C19H15BrFN7O3 — CID 134454354

IUPACN'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide
SMILESN/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccccc1
InChIInChI=1S/C19H15BrFN7O3/c20-13-10-12(6-7-14(13)21)28-18(27-30-19(28)29)15-17(26-31-25-15)24-9-8-23-16(22)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,22,23)(H,24,26)
InChIKeyOQTUWTJRCJKAPO-UHFFFAOYSA-N
MW488.28 g/mol
LogP2.59
Rot. Bonds7

About N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide

N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide (PubChem CID 134454354) has the molecular formula C19H15BrFN7O3 and a molecular weight of 488.28 g/mol. Its IUPAC name is N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide
PubChem CID134454354
Molecular FormulaC19H15BrFN7O3
Molecular Weight488.28 g/mol
Exact Mass487.04
IUPAC NameN'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide
SMILESN/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccccc1
InChIInChI=1S/C19H15BrFN7O3/c20-13-10-12(6-7-14(13)21)28-18(27-30-19(28)29)15-17(26-31-25-15)24-9-8-23-16(22)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,22,23)(H,24,26)
InChIKeyOQTUWTJRCJKAPO-UHFFFAOYSA-N
XLogP2.59
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide?
The IUPAC name of N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide (CID 134454354) is N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide.
What is the SMILES notation for N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide?
The canonical SMILES for N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide is N/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccccc1.
What is the InChIKey of N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide?
The InChIKey is OQTUWTJRCJKAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN7O3/c20-13-10-12(6-7-14(13)21)28-18(27-30-19(28)29)15-17(26-31-25-15)24-9-8-23-16(22)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,22,23)(H,24,26).
What are the key properties of N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide?
N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide has a molecular weight of 488.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]benzenecarboximidamide is sourced from PubChem (CID 134454354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).