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

C13H12N4O4S2 — CID 2532163

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nncs1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O4S2/c18-11(6-22-13-17-14-7-23-13)16-12(19)15-8-1-2-9-10(5-8)21-4-3-20-9/h1-2,5,7H,3-4,6H2,(H2,15,16,18,19)
InChIKeyZGUBPYSVACKTRF-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.75
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 2532163) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID2532163
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nncs1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O4S2/c18-11(6-22-13-17-14-7-23-13)16-12(19)15-8-1-2-9-10(5-8)21-4-3-20-9/h1-2,5,7H,3-4,6H2,(H2,15,16,18,19)
InChIKeyZGUBPYSVACKTRF-UHFFFAOYSA-N
XLogP1.75
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 2532163) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is O=C(CSc1nncs1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is ZGUBPYSVACKTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c18-11(6-22-13-17-14-7-23-13)16-12(19)15-8-1-2-9-10(5-8)21-4-3-20-9/h1-2,5,7H,3-4,6H2,(H2,15,16,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 352.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 2532163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).