N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide

C16H20BrFN6O3 — CID 156692745

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCCN1CCOCC1
InChIInChI=1S/C16H20BrFN6O3/c17-12-10-11(2-3-13(12)18)20-16(21-25)14-15(23-27-22-14)19-4-1-5-24-6-8-26-9-7-24/h2-3,10,25H,1,4-9H2,(H,19,23)(H,20,21)
InChIKeyNDHXUWFEHXDTSV-UHFFFAOYSA-N
MW443.28 g/mol
LogP2.16
Rot. Bonds7

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 156692745) has the molecular formula C16H20BrFN6O3 and a molecular weight of 443.28 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID156692745
Molecular FormulaC16H20BrFN6O3
Molecular Weight443.28 g/mol
Exact Mass442.08
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCCN1CCOCC1
InChIInChI=1S/C16H20BrFN6O3/c17-12-10-11(2-3-13(12)18)20-16(21-25)14-15(23-27-22-14)19-4-1-5-24-6-8-26-9-7-24/h2-3,10,25H,1,4-9H2,(H,19,23)(H,20,21)
InChIKeyNDHXUWFEHXDTSV-UHFFFAOYSA-N
XLogP2.16
TPSA108.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 52.16
H-Bond Donors ≤ 53
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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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane
CID 142330607
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245032
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142514599
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 176517294
N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 163498718
N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 153114252

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 156692745) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCCN1CCOCC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NDHXUWFEHXDTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN6O3/c17-12-10-11(2-3-13(12)18)20-16(21-25)14-15(23-27-22-14)19-4-1-5-24-6-8-26-9-7-24/h2-3,10,25H,1,4-9H2,(H,19,23)(H,20,21).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 443.28 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 156692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).