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

C14H14F3N3OS2 — CID 163515011

IUPAC2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESCc1ccc(-c2nsc(SCC(=O)NCCC(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3OS2/c1-9-2-4-10(5-3-9)12-19-13(23-20-12)22-8-11(21)18-7-6-14(15,16)17/h2-5H,6-8H2,1H3,(H,18,21)
InChIKeyDFYFBBQCHCDJPM-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.67
Rot. Bonds6

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

2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide (PubChem CID 163515011) has the molecular formula C14H14F3N3OS2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide
PubChem CID163515011
Molecular FormulaC14H14F3N3OS2
Molecular Weight361.41 g/mol
Exact Mass361.05
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESCc1ccc(-c2nsc(SCC(=O)NCCC(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3OS2/c1-9-2-4-10(5-3-9)12-19-13(23-20-12)22-8-11(21)18-7-6-14(15,16)17/h2-5H,6-8H2,1H3,(H,18,21)
InChIKeyDFYFBBQCHCDJPM-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide (CID 163515011) is 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide is Cc1ccc(-c2nsc(SCC(=O)NCCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide?
The InChIKey is DFYFBBQCHCDJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS2/c1-9-2-4-10(5-3-9)12-19-13(23-20-12)22-8-11(21)18-7-6-14(15,16)17/h2-5H,6-8H2,1H3,(H,18,21).
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide?
2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide has a molecular weight of 361.41 g/mol, XLogP of 3.67, 6 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-(3,3,3-trifluoropropyl)acetamide is sourced from PubChem (CID 163515011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).