2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide

C19H16F3N3O3S2 — CID 46555178

IUPAC2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3SCC(F)(F)F)o2)cc1
InChIInChI=1S/C19H16F3N3O3S2/c1-27-13-8-6-12(7-9-13)17-24-25-18(28-17)29-10-16(26)23-14-4-2-3-5-15(14)30-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyVCCCZWHIKNVCBF-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.13
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (PubChem CID 46555178) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
PubChem CID46555178
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC Name2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3SCC(F)(F)F)o2)cc1
InChIInChI=1S/C19H16F3N3O3S2/c1-27-13-8-6-12(7-9-13)17-24-25-18(28-17)29-10-16(26)23-14-4-2-3-5-15(14)30-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyVCCCZWHIKNVCBF-UHFFFAOYSA-N
XLogP5.13
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
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CID 112787182
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CID 1303061
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 112787187
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (CID 46555178) is 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3SCC(F)(F)F)o2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The InChIKey is VCCCZWHIKNVCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c1-27-13-8-6-12(7-9-13)17-24-25-18(28-17)29-10-16(26)23-14-4-2-3-5-15(14)30-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,26).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide has a molecular weight of 455.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 46555178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).