2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C12H11N3O4S — CID 1467855

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H11N3O4S/c13-10(16)5-20-12-15-14-11(19-12)4-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H2,13,16)
InChIKeyUXBMGKVGWBGTFY-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.97
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1467855) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1467855
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H11N3O4S/c13-10(16)5-20-12-15-14-11(19-12)4-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H2,13,16)
InChIKeyUXBMGKVGWBGTFY-UHFFFAOYSA-N
XLogP0.97
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1467855) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UXBMGKVGWBGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c13-10(16)5-20-12-15-14-11(19-12)4-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H2,13,16).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 293.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1467855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).