4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C14H14FN5O2S — CID 137297232

IUPAC4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\C1Cc2ccc(F)cc21)c1nonc1SC1CNC1
InChIInChI=1S/C14H14FN5O2S/c15-8-2-1-7-3-11(10(7)4-8)17-13(18-21)12-14(20-22-19-12)23-9-5-16-6-9/h1-2,4,9,11,16,21H,3,5-6H2,(H,17,18)
InChIKeyQMGMPOKPFPGTAM-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.30
Rot. Bonds4

About 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297232) has the molecular formula C14H14FN5O2S and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297232
Molecular FormulaC14H14FN5O2S
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC Name4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\C1Cc2ccc(F)cc21)c1nonc1SC1CNC1
InChIInChI=1S/C14H14FN5O2S/c15-8-2-1-7-3-11(10(7)4-8)17-13(18-21)12-14(20-22-19-12)23-9-5-16-6-9/h1-2,4,9,11,16,21H,3,5-6H2,(H,17,18)
InChIKeyQMGMPOKPFPGTAM-UHFFFAOYSA-N
XLogP1.30
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.30
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

N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 166855188
2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137297481
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137297237
N-[2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]acetamide
CID 137287916
N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157206772
2-amino-2-[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
CID 137297243
2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide
CID 137296293
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 166058889
4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297376
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 137287878
4-amino-N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297272
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 137293525

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137297232) is 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\C1Cc2ccc(F)cc21)c1nonc1SC1CNC1.
What is the InChIKey of 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QMGMPOKPFPGTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O2S/c15-8-2-1-7-3-11(10(7)4-8)17-13(18-21)12-14(20-22-19-12)23-9-5-16-6-9/h1-2,4,9,11,16,21H,3,5-6H2,(H,17,18).
What are the key properties of 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 335.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).