N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide

C16H18ClFN6O3 — CID 135693453

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1CCCN1CCNCc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C16H18ClFN6O3/c17-11-8-10(3-4-12(11)18)20-16(21-26)15-13(22-27-23-15)9-19-5-7-24-6-1-2-14(24)25/h3-4,8,19,26H,1-2,5-7,9H2,(H,20,21)
InChIKeyZTOWMUQAJSSPFM-UHFFFAOYSA-N
MW396.81 g/mol
LogP1.63
Rot. Bonds7

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135693453) has the molecular formula C16H18ClFN6O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135693453
Molecular FormulaC16H18ClFN6O3
Molecular Weight396.81 g/mol
Exact Mass396.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1CCCN1CCNCc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C16H18ClFN6O3/c17-11-8-10(3-4-12(11)18)20-16(21-26)15-13(22-27-23-15)9-19-5-7-24-6-1-2-14(24)25/h3-4,8,19,26H,1-2,5-7,9H2,(H,20,21)
InChIKeyZTOWMUQAJSSPFM-UHFFFAOYSA-N
XLogP1.63
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342375
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435336
[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869289
N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 71175163
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507107
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 135693453) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide is O=C1CCCN1CCNCc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ZTOWMUQAJSSPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN6O3/c17-11-8-10(3-4-12(11)18)20-16(21-26)15-13(22-27-23-15)9-19-5-7-24-6-1-2-14(24)25/h3-4,8,19,26H,1-2,5-7,9H2,(H,20,21).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 396.81 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135693453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).