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

C11H9N3O4S — CID 1084439

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H9N3O4S/c12-9(15)4-19-11-14-13-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H2,12,15)
InChIKeyDAPUXBOAVYOIFW-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.04
Rot. Bonds4

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

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1084439) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1084439
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H9N3O4S/c12-9(15)4-19-11-14-13-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H2,12,15)
InChIKeyDAPUXBOAVYOIFW-UHFFFAOYSA-N
XLogP1.04
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.04
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-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1084439) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DAPUXBOAVYOIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c12-9(15)4-19-11-14-13-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H2,12,15).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 279.28 g/mol, XLogP of 1.04, 4 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-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1084439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).