N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide

C16H18BrFN8O3 — CID 146427636

IUPACN-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide
SMILESN/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1
InChIInChI=1S/C16H18BrFN8O3/c17-10-7-9(3-4-11(10)18)22-14(24-28)12-13(26-29-25-12)20-5-6-21-16(19)23-15(27)8-1-2-8/h3-4,7-8,28H,1-2,5-6H2,(H,20,26)(H,22,24)(H3,19,21,23,27)
InChIKeyLURZBEMPVGPUAR-UHFFFAOYSA-N
MW469.28 g/mol
LogP1.28
Rot. Bonds7

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

N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide (PubChem CID 146427636) has the molecular formula C16H18BrFN8O3 and a molecular weight of 469.28 g/mol. Its IUPAC name is N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide
PubChem CID146427636
Molecular FormulaC16H18BrFN8O3
Molecular Weight469.28 g/mol
Exact Mass468.07
IUPAC NameN-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide
SMILESN/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1
InChIInChI=1S/C16H18BrFN8O3/c17-10-7-9(3-4-11(10)18)22-14(24-28)12-13(26-29-25-12)20-5-6-21-16(19)23-15(27)8-1-2-8/h3-4,7-8,28H,1-2,5-6H2,(H,20,26)(H,22,24)(H3,19,21,23,27)
InChIKeyLURZBEMPVGPUAR-UHFFFAOYSA-N
XLogP1.28
TPSA163.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 51.28
H-Bond Donors ≤ 55
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'}

Analyze N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Incb24360
CID 135564890
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 135424981
N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-((2-methoxyethyl)amino)-1,2,5-oxadiazole-3-carboximidamide
CID 135905429
Ido-IN-3
CID 136898218
N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245067
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137640065
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764420
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylpiperidin-4-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764423
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylpiperidin-2-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764425
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylpiperidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764428
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764435
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 141764439

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide (CID 146427636) is N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide is N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1.
What is the InChIKey of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide?
The InChIKey is LURZBEMPVGPUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN8O3/c17-10-7-9(3-4-11(10)18)22-14(24-28)12-13(26-29-25-12)20-5-6-21-16(19)23-15(27)8-1-2-8/h3-4,7-8,28H,1-2,5-6H2,(H,20,26)(H,22,24)(H3,19,21,23,27).
What are the key properties of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide?
N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide has a molecular weight of 469.28 g/mol, XLogP of 1.28, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 146427636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).