3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid

C16H17ClFN5O6 — CID 142341959

IUPAC3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C16H17ClFN5O6/c1-16(2,15(25)26)14(24)19-5-6-28-13-11(22-29-23-13)12(21-27)20-8-3-4-10(18)9(17)7-8/h3-4,7,27H,5-6H2,1-2H3,(H,19,24)(H,20,21)(H,25,26)
InChIKeyFDTQNPSVJUUEKY-UHFFFAOYSA-N
MW429.79 g/mol
LogP1.52
Rot. Bonds8

About 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 142341959) has the molecular formula C16H17ClFN5O6 and a molecular weight of 429.79 g/mol. Its IUPAC name is 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID142341959
Molecular FormulaC16H17ClFN5O6
Molecular Weight429.79 g/mol
Exact Mass429.09
IUPAC Name3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C16H17ClFN5O6/c1-16(2,15(25)26)14(24)19-5-6-28-13-11(22-29-23-13)12(21-27)20-8-3-4-10(18)9(17)7-8/h3-4,7,27H,5-6H2,1-2H3,(H,19,24)(H,20,21)(H,25,26)
InChIKeyFDTQNPSVJUUEKY-UHFFFAOYSA-N
XLogP1.52
TPSA159.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 158061534
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507149
1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
CID 138737878
CID 162611151
CID 162611151
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
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
4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158692010
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)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
CID 139520814

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 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) is 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is FDTQNPSVJUUEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O6/c1-16(2,15(25)26)14(24)19-5-6-28-13-11(22-29-23-13)12(21-27)20-8-3-4-10(18)9(17)7-8/h3-4,7,27H,5-6H2,1-2H3,(H,19,24)(H,20,21)(H,25,26).
What are the key properties of 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 429.79 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 142341959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).