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

C14H15N3O5S2 — CID 6493292

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H15N3O5S2/c1-19-4-5-23-14-17-16-13(24-14)15-12(18)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,16,18)
InChIKeyJWEDFPBDFJPAIR-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.02
Rot. Bonds8

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

2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6493292) has the molecular formula C14H15N3O5S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID6493292
Molecular FormulaC14H15N3O5S2
Molecular Weight369.42 g/mol
Exact Mass369.05
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H15N3O5S2/c1-19-4-5-23-14-17-16-13(24-14)15-12(18)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,16,18)
InChIKeyJWEDFPBDFJPAIR-UHFFFAOYSA-N
XLogP2.02
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 6493292) is 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is COCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JWEDFPBDFJPAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S2/c1-19-4-5-23-14-17-16-13(24-14)15-12(18)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,16,18).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 369.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6493292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).