[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate

C17H21BrFN5O3S — CID 130255387

IUPAC[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate
SMILESCSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOC(=O)C(C)(C)C
InChIInChI=1S/C17H21BrFN5O3S/c1-17(2,3)16(25)26-23-15(21-10-5-6-12(19)11(18)9-10)13-14(24-27-22-13)20-7-8-28-4/h5-6,9H,7-8H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyHQBPQRGZPXFPAC-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.92
Rot. Bonds6

About [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate

[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate (PubChem CID 130255387) has the molecular formula C17H21BrFN5O3S and a molecular weight of 474.36 g/mol. Its IUPAC name is [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate
PubChem CID130255387
Molecular FormulaC17H21BrFN5O3S
Molecular Weight474.36 g/mol
Exact Mass473.05
IUPAC Name[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate
SMILESCSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOC(=O)C(C)(C)C
InChIInChI=1S/C17H21BrFN5O3S/c1-17(2,3)16(25)26-23-15(21-10-5-6-12(19)11(18)9-10)13-14(24-27-22-13)20-7-8-28-4/h5-6,9H,7-8H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyHQBPQRGZPXFPAC-UHFFFAOYSA-N
XLogP3.92
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
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'}

Analyze [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145364840
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine
CID 145385736
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
[[N-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87399717
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155566545

Frequently Asked Questions

What is the IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate (CID 130255387) is [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate is CSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOC(=O)C(C)(C)C.
What is the InChIKey of [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate?
The InChIKey is HQBPQRGZPXFPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN5O3S/c1-17(2,3)16(25)26-23-15(21-10-5-6-12(19)11(18)9-10)13-14(24-27-22-13)20-7-8-28-4/h5-6,9H,7-8H2,1-4H3,(H,20,24)(H,21,23).
What are the key properties of [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate?
[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate has a molecular weight of 474.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 130255387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).