N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C18H12FN7O2 — CID 135510760

IUPACN'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cccc(CNc2nonc2/C(=N/c2ccc(F)c(C#N)c2)NO)c1
InChIInChI=1S/C18H12FN7O2/c19-15-5-4-14(7-13(15)9-21)23-18(24-27)16-17(26-28-25-16)22-10-12-3-1-2-11(6-12)8-20/h1-7,27H,10H2,(H,22,26)(H,23,24)
InChIKeyLQPADWUNPVPUBZ-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.62
Rot. Bonds5

About N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135510760) has the molecular formula C18H12FN7O2 and a molecular weight of 377.34 g/mol. Its IUPAC name is N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135510760
Molecular FormulaC18H12FN7O2
Molecular Weight377.34 g/mol
Exact Mass377.10
IUPAC NameN'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cccc(CNc2nonc2/C(=N/c2ccc(F)c(C#N)c2)NO)c1
InChIInChI=1S/C18H12FN7O2/c19-15-5-4-14(7-13(15)9-21)23-18(24-27)16-17(26-28-25-16)22-10-12-3-1-2-11(6-12)8-20/h1-7,27H,10H2,(H,22,26)(H,23,24)
InChIKeyLQPADWUNPVPUBZ-UHFFFAOYSA-N
XLogP2.62
TPSA143.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135424923
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 89304848
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137217301
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306215
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-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138654093
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-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159551541

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 135510760) is N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is N#Cc1cccc(CNc2nonc2/C(=N/c2ccc(F)c(C#N)c2)NO)c1.
What is the InChIKey of N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is LQPADWUNPVPUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN7O2/c19-15-5-4-14(7-13(15)9-21)23-18(24-27)16-17(26-28-25-16)22-10-12-3-1-2-11(6-12)8-20/h1-7,27H,10H2,(H,22,26)(H,23,24).
What are the key properties of N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 377.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135510760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).