N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide

C15H18BrN5O4S2 — CID 139520946

IUPACN-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCCSc1nonc1/C(N)=N/c1cccc(Br)c1
InChIInChI=1S/C15H18BrN5O4S2/c1-27(23,24)8-5-12(22)18-6-7-26-15-13(20-25-21-15)14(17)19-11-4-2-3-10(16)9-11/h2-4,9H,5-8H2,1H3,(H2,17,19)(H,18,22)
InChIKeyAUEHIFQUAUDYKS-UHFFFAOYSA-N
MW476.38 g/mol
LogP1.51
Rot. Bonds9

About N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide

N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide (PubChem CID 139520946) has the molecular formula C15H18BrN5O4S2 and a molecular weight of 476.38 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
PubChem CID139520946
Molecular FormulaC15H18BrN5O4S2
Molecular Weight476.38 g/mol
Exact Mass475.00
IUPAC NameN-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCCSc1nonc1/C(N)=N/c1cccc(Br)c1
InChIInChI=1S/C15H18BrN5O4S2/c1-27(23,24)8-5-12(22)18-6-7-26-15-13(20-25-21-15)14(17)19-11-4-2-3-10(16)9-11/h2-4,9H,5-8H2,1H3,(H2,17,19)(H,18,22)
InChIKeyAUEHIFQUAUDYKS-UHFFFAOYSA-N
XLogP1.51
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 51.51
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'}

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Related Compounds

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-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255
N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide
CID 139520653
N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241
N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 139520597
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylazetidine-2-carboxamide
CID 139520666
2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 154004264
N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 172953642
3-(amino-methylidene-oxo-λ6-sulfanyl)-N-[2-[[4-[C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]propanamide;3-(amino-methylidene-oxo-λ6-sulfanyl)-N-[2-[[4-[N-hydroxy-C-[(3-isocyanophenyl)methyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]propanamide;N-[2-[[4-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylsulfonylacetamide;N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-(5-methylsulfonyl-4-oxopentyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-(5-methylsulfonyl-4-oxopentyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[N-hydroxy-C-[(3-isocyanophenyl)methyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylsulfonylacetamide
CID 160698369

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide (CID 139520946) is N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)NCCSc1nonc1/C(N)=N/c1cccc(Br)c1.
What is the InChIKey of N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide?
The InChIKey is AUEHIFQUAUDYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O4S2/c1-27(23,24)8-5-12(22)18-6-7-26-15-13(20-25-21-15)14(17)19-11-4-2-3-10(16)9-11/h2-4,9H,5-8H2,1H3,(H2,17,19)(H,18,22).
What are the key properties of N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide?
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide has a molecular weight of 476.38 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 139520946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).