4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide

C15H12ClFN6O4S — CID 139521175

IUPAC4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1S(=O)CCNc1c(N)c(=O)c1=O
InChIInChI=1S/C15H12ClFN6O4S/c16-7-5-6(1-2-8(7)17)21-14(19)11-15(23-27-22-11)28(26)4-3-20-10-9(18)12(24)13(10)25/h1-2,5,20H,3-4,18H2,(H2,19,21)
InChIKeyDDKBKRTYLUEWIX-UHFFFAOYSA-N
MW426.82 g/mol
LogP0.30
Rot. Bonds7

About 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide

4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139521175) has the molecular formula C15H12ClFN6O4S and a molecular weight of 426.82 g/mol. Its IUPAC name is 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139521175
Molecular FormulaC15H12ClFN6O4S
Molecular Weight426.82 g/mol
Exact Mass426.03
IUPAC Name4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1S(=O)CCNc1c(N)c(=O)c1=O
InChIInChI=1S/C15H12ClFN6O4S/c16-7-5-6(1-2-8(7)17)21-14(19)11-15(23-27-22-11)28(26)4-3-20-10-9(18)12(24)13(10)25/h1-2,5,20H,3-4,18H2,(H2,19,21)
InChIKeyDDKBKRTYLUEWIX-UHFFFAOYSA-N
XLogP0.30
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342628
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978
N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342805
N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 89342612
N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342303
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
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
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
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-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
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 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 139521175) is 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1S(=O)CCNc1c(N)c(=O)c1=O.
What is the InChIKey of 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DDKBKRTYLUEWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN6O4S/c16-7-5-6(1-2-8(7)17)21-14(19)11-15(23-27-22-11)28(26)4-3-20-10-9(18)12(24)13(10)25/h1-2,5,20H,3-4,18H2,(H2,19,21).
What are the key properties of 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 426.82 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139521175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).