2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

C13H10F3N3O3S2 — CID 55584558

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H10F3N3O3S2/c14-13(15,16)11-18-19-12(24-11)17-10(20)6-23-7-1-2-8-9(5-7)22-4-3-21-8/h1-2,5H,3-4,6H2,(H,17,19,20)
InChIKeyWNOOXBNXLZWQTK-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.06
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 55584558) has the molecular formula C13H10F3N3O3S2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID55584558
Molecular FormulaC13H10F3N3O3S2
Molecular Weight377.37 g/mol
Exact Mass377.01
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H10F3N3O3S2/c14-13(15,16)11-18-19-12(24-11)17-10(20)6-23-7-1-2-8-9(5-7)22-4-3-21-8/h1-2,5H,3-4,6H2,(H,17,19,20)
InChIKeyWNOOXBNXLZWQTK-UHFFFAOYSA-N
XLogP3.06
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 55584558) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1ccc2c(c1)OCCO2)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WNOOXBNXLZWQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3S2/c14-13(15,16)11-18-19-12(24-11)17-10(20)6-23-7-1-2-8-9(5-7)22-4-3-21-8/h1-2,5H,3-4,6H2,(H,17,19,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 377.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 55584558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).