2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C18H14F3N3OS2 — CID 4138840

IUPAC2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-c2nsc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H14F3N3OS2/c1-11-5-7-12(8-6-11)16-23-17(27-24-16)26-10-15(25)22-14-4-2-3-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyXZGUBDMWQMRJBE-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.26
Rot. Bonds5

About 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4138840) has the molecular formula C18H14F3N3OS2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4138840
Molecular FormulaC18H14F3N3OS2
Molecular Weight409.46 g/mol
Exact Mass409.05
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-c2nsc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H14F3N3OS2/c1-11-5-7-12(8-6-11)16-23-17(27-24-16)26-10-15(25)22-14-4-2-3-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyXZGUBDMWQMRJBE-UHFFFAOYSA-N
XLogP5.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
N-(4-methylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4569596
N-(3-fluorophenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 3701243
4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561267
N-(3,4-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 7119341
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4592303
2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17307579
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126124501
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4138840) is 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-c2nsc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XZGUBDMWQMRJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS2/c1-11-5-7-12(8-6-11)16-23-17(27-24-16)26-10-15(25)22-14-4-2-3-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4138840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).