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

C18H17N3O4S2 — CID 9461261

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C18H17N3O4S2/c1-2-21(9-13-4-3-7-26-13)16(22)10-27-18-20-19-17(25-18)12-5-6-14-15(8-12)24-11-23-14/h3-8H,2,9-11H2,1H3
InChIKeySJYUZCVJMYNDFK-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.67
Rot. Bonds7

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

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 9461261) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID9461261
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C18H17N3O4S2/c1-2-21(9-13-4-3-7-26-13)16(22)10-27-18-20-19-17(25-18)12-5-6-14-15(8-12)24-11-23-14/h3-8H,2,9-11H2,1H3
InChIKeySJYUZCVJMYNDFK-UHFFFAOYSA-N
XLogP3.67
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide (CID 9461261) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide is CCN(Cc1cccs1)C(=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]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SJYUZCVJMYNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-2-21(9-13-4-3-7-26-13)16(22)10-27-18-20-19-17(25-18)12-5-6-14-15(8-12)24-11-23-14/h3-8H,2,9-11H2,1H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 403.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-N-ethyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 9461261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).