4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C12H13ClFN5O3 — CID 139507149

IUPAC4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(CN)Oc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C12H13ClFN5O3/c1-6(5-15)21-12-10(18-22-19-12)11(17-20)16-7-2-3-9(14)8(13)4-7/h2-4,6,20H,5,15H2,1H3,(H,16,17)
InChIKeyZFWSWPIOVSSDSI-UHFFFAOYSA-N
MW329.72 g/mol
LogP1.65
Rot. Bonds5

About 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139507149) has the molecular formula C12H13ClFN5O3 and a molecular weight of 329.72 g/mol. Its IUPAC name is 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139507149
Molecular FormulaC12H13ClFN5O3
Molecular Weight329.72 g/mol
Exact Mass329.07
IUPAC Name4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(CN)Oc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C12H13ClFN5O3/c1-6(5-15)21-12-10(18-22-19-12)11(17-20)16-7-2-3-9(14)8(13)4-7/h2-4,6,20H,5,15H2,1H3,(H,16,17)
InChIKeyZFWSWPIOVSSDSI-UHFFFAOYSA-N
XLogP1.65
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 142341959
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737795
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[[methoxy(methyl)phosphoryl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155519004
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-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 139507149) is 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC(CN)Oc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ZFWSWPIOVSSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5O3/c1-6(5-15)21-12-10(18-22-19-12)11(17-20)16-7-2-3-9(14)8(13)4-7/h2-4,6,20H,5,15H2,1H3,(H,16,17).
What are the key properties of 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 329.72 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139507149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).