2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide

C27H25N7O4S2 — CID 2093430

IUPAC2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C27H25N7O4S2/c1-18-9-7-13-21(15-18)34-24(20-12-8-14-22(16-20)40(36,37)33(2)3)29-32-27(34)39-17-23(35)28-26-31-30-25(38-26)19-10-5-4-6-11-19/h4-16H,17H2,1-3H3,(H,28,31,35)
InChIKeyVGVUZEHWGMGSLA-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.27
Rot. Bonds9

About 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide

2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 2093430) has the molecular formula C27H25N7O4S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
PubChem CID2093430
Molecular FormulaC27H25N7O4S2
Molecular Weight575.68 g/mol
Exact Mass575.14
IUPAC Name2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C27H25N7O4S2/c1-18-9-7-13-21(15-18)34-24(20-12-8-14-22(16-20)40(36,37)33(2)3)29-32-27(34)39-17-23(35)28-26-31-30-25(38-26)19-10-5-4-6-11-19/h4-16H,17H2,1-3H3,(H,28,31,35)
InChIKeyVGVUZEHWGMGSLA-UHFFFAOYSA-N
XLogP4.27
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499
(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2545529
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2381467
N-(2-ethyl-6-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2194196
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2545533
2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2545564
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78835409
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4287401
N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2596252
3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 167782912

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide (CID 2093430) is 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide is Cc1cccc(-n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
The InChIKey is VGVUZEHWGMGSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S2/c1-18-9-7-13-21(15-18)34-24(20-12-8-14-22(16-20)40(36,37)33(2)3)29-32-27(34)39-17-23(35)28-26-31-30-25(38-26)19-10-5-4-6-11-19/h4-16H,17H2,1-3H3,(H,28,31,35).
What are the key properties of 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 575.68 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 2093430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).