2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide

C21H28N6O4S2 — CID 16590904

IUPAC2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2ccon2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C21H28N6O4S2/c1-5-15(4)27-20(16-9-8-10-17(13-16)33(29,30)26(6-2)7-3)23-24-21(27)32-14-19(28)22-18-11-12-31-25-18/h8-13,15H,5-7,14H2,1-4H3,(H,22,25,28)
InChIKeyLJJYONHOWVSMIR-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.67
Rot. Bonds11

About 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide

2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide (PubChem CID 16590904) has the molecular formula C21H28N6O4S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
PubChem CID16590904
Molecular FormulaC21H28N6O4S2
Molecular Weight492.63 g/mol
Exact Mass492.16
IUPAC Name2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2ccon2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C21H28N6O4S2/c1-5-15(4)27-20(16-9-8-10-17(13-16)33(29,30)26(6-2)7-3)23-24-21(27)32-14-19(28)22-18-11-12-31-25-18/h8-13,15H,5-7,14H2,1-4H3,(H,22,25,28)
InChIKeyLJJYONHOWVSMIR-UHFFFAOYSA-N
XLogP3.67
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 42976824
N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420201
N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420202
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98928285
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98928287
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98420247
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2381467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide (CID 16590904) is 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide is CCC(C)n1c(SCC(=O)Nc2ccon2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide?
The InChIKey is LJJYONHOWVSMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S2/c1-5-15(4)27-20(16-9-8-10-17(13-16)33(29,30)26(6-2)7-3)23-24-21(27)32-14-19(28)22-18-11-12-31-25-18/h8-13,15H,5-7,14H2,1-4H3,(H,22,25,28).
What are the key properties of 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide?
2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide has a molecular weight of 492.63 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 16590904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).