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

C12H11N3O3S2 — CID 2507641

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H11N3O3S2/c16-11(6-19-12-15-13-7-20-12)14-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyHYRIUDWVAUBTLD-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.04
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 2507641) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID2507641
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H11N3O3S2/c16-11(6-19-12-15-13-7-20-12)14-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyHYRIUDWVAUBTLD-UHFFFAOYSA-N
XLogP2.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 2507641) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is O=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is HYRIUDWVAUBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c16-11(6-19-12-15-13-7-20-12)14-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5,7H,3-4,6H2,(H,14,16).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 309.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 2507641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).