N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide

C13H12FN5O3S — CID 137217301

IUPACN'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cc(/N=C(\NO)c2nonc2SCCCO)ccc1F
InChIInChI=1S/C13H12FN5O3S/c14-10-3-2-9(6-8(10)7-15)16-12(17-21)11-13(19-22-18-11)23-5-1-4-20/h2-3,6,20-21H,1,4-5H2,(H,16,17)
InChIKeyYPCKKVOQIIJSME-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.61
Rot. Bonds6

About N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137217301) has the molecular formula C13H12FN5O3S and a molecular weight of 337.34 g/mol. Its IUPAC name is N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137217301
Molecular FormulaC13H12FN5O3S
Molecular Weight337.34 g/mol
Exact Mass337.06
IUPAC NameN'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cc(/N=C(\NO)c2nonc2SCCCO)ccc1F
InChIInChI=1S/C13H12FN5O3S/c14-10-3-2-9(6-8(10)7-15)16-12(17-21)11-13(19-22-18-11)23-5-1-4-20/h2-3,6,20-21H,1,4-5H2,(H,16,17)
InChIKeyYPCKKVOQIIJSME-UHFFFAOYSA-N
XLogP1.61
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.61
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

2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride
CID 172919638
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137360063
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510760
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298211
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 137223231

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (CID 137217301) is N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is N#Cc1cc(/N=C(\NO)c2nonc2SCCCO)ccc1F.
What is the InChIKey of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YPCKKVOQIIJSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O3S/c14-10-3-2-9(6-8(10)7-15)16-12(17-21)11-13(19-22-18-11)23-5-1-4-20/h2-3,6,20-21H,1,4-5H2,(H,16,17).
What are the key properties of N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 337.34 g/mol, XLogP of 1.61, 6 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)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).