N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide

C13H13N3O4S — CID 3124119

IUPACN-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C13H13N3O4S/c1-7(17)14-13-15-16(8(2)18)12(21-13)9-3-4-10-11(5-9)20-6-19-10/h3-5,12H,6H2,1-2H3,(H,14,15,17)
InChIKeyVILFLEUBVLDRPD-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.42
Rot. Bonds1

About N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 3124119) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID3124119
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C13H13N3O4S/c1-7(17)14-13-15-16(8(2)18)12(21-13)9-3-4-10-11(5-9)20-6-19-10/h3-5,12H,6H2,1-2H3,(H,14,15,17)
InChIKeyVILFLEUBVLDRPD-UHFFFAOYSA-N
XLogP1.42
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 3124119) is N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccc3c(c2)OCO3)S1.
What is the InChIKey of N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is VILFLEUBVLDRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(17)14-13-15-16(8(2)18)12(21-13)9-3-4-10-11(5-9)20-6-19-10/h3-5,12H,6H2,1-2H3,(H,14,15,17).
What are the key properties of N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 307.33 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-(1,3-benzodioxol-5-yl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 3124119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).