N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C16H19BrFN7O2 — CID 137280149

IUPACN'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\C1CCCCC1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H19BrFN7O2/c17-11-8-10(6-7-12(11)18)20-14(23-26)13-15(25-27-24-13)22-16(19)21-9-4-2-1-3-5-9/h6-9,26H,1-5H2,(H,20,23)(H3,19,21,22,25)
InChIKeyWDMPYXRYGACQGA-UHFFFAOYSA-N
MW440.28 g/mol
LogP3.09
Rot. Bonds4

About N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137280149) has the molecular formula C16H19BrFN7O2 and a molecular weight of 440.28 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137280149
Molecular FormulaC16H19BrFN7O2
Molecular Weight440.28 g/mol
Exact Mass439.08
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\C1CCCCC1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H19BrFN7O2/c17-11-8-10(6-7-12(11)18)20-14(23-26)13-15(25-27-24-13)22-16(19)21-9-4-2-1-3-5-9/h6-9,26H,1-5H2,(H,20,23)(H3,19,21,22,25)
InChIKeyWDMPYXRYGACQGA-UHFFFAOYSA-N
XLogP3.09
TPSA133.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737781
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(4-hydroxycyclohexyl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137462278
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 160770200
4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 170343376
4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145385739
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2-sulfamoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435330
N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
CID 146427677
N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 163498718
N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide
CID 146427736
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149226252
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137280149) is N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\C1CCCCC1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is WDMPYXRYGACQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN7O2/c17-11-8-10(6-7-12(11)18)20-14(23-26)13-15(25-27-24-13)22-16(19)21-9-4-2-1-3-5-9/h6-9,26H,1-5H2,(H,20,23)(H3,19,21,22,25).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 440.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137280149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).