N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide

C15H19FN6O4S2 — CID 139520597

IUPACN-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
SMILESC/N=C(/Nc1cccc(CF)c1)c1nonc1SCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C15H19FN6O4S2/c1-18-14(20-11-4-2-3-10(7-11)8-16)13-15(22-26-21-13)27-6-5-19-12(23)9-28(17,24)25/h2-4,7H,5-6,8-9H2,1H3,(H,18,20)(H,19,23)(H2,17,24,25)
InChIKeyNIIIRKADKXOSLS-UHFFFAOYSA-N
MW430.49 g/mol
LogP0.52
Rot. Bonds9

About N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide

N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide (PubChem CID 139520597) has the molecular formula C15H19FN6O4S2 and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide.

Molecular Properties

Compound NameN-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
PubChem CID139520597
Molecular FormulaC15H19FN6O4S2
Molecular Weight430.49 g/mol
Exact Mass430.09
IUPAC NameN-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
SMILESC/N=C(/Nc1cccc(CF)c1)c1nonc1SCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C15H19FN6O4S2/c1-18-14(20-11-4-2-3-10(7-11)8-16)13-15(22-26-21-13)27-6-5-19-12(23)9-28(17,24)25/h2-4,7H,5-6,8-9H2,1H3,(H,18,20)(H,19,23)(H2,17,24,25)
InChIKeyNIIIRKADKXOSLS-UHFFFAOYSA-N
XLogP0.52
TPSA152.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.52
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'}

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Related Compounds

N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 139520948
N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011
2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
CID 90254396
2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea
CID 137297500
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
CID 172953954
1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
CID 122467421
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
N-[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111372537
N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetamide
CID 39162194
3-phenyl-N-[3-(sulfamoylmethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 60610490

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
The IUPAC name of N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide (CID 139520597) is N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide.
What is the SMILES notation for N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
The canonical SMILES for N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide is C/N=C(/Nc1cccc(CF)c1)c1nonc1SCCNC(=O)CS(N)(=O)=O.
What is the InChIKey of N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
The InChIKey is NIIIRKADKXOSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O4S2/c1-18-14(20-11-4-2-3-10(7-11)8-16)13-15(22-26-21-13)27-6-5-19-12(23)9-28(17,24)25/h2-4,7H,5-6,8-9H2,1H3,(H,18,20)(H,19,23)(H2,17,24,25).
What are the key properties of N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide has a molecular weight of 430.49 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide is sourced from PubChem (CID 139520597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).