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

C18H14ClN3O5S — CID 6493281

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H14ClN3O5S/c19-11-1-3-12(4-2-11)25-9-17-21-22-18(28-17)20-16(23)8-24-13-5-6-14-15(7-13)27-10-26-14/h1-7H,8-10H2,(H,20,22,23)
InChIKeyGWASFXWQODUUDH-UHFFFAOYSA-N
MW419.85 g/mol
LogP3.52
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6493281) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID6493281
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H14ClN3O5S/c19-11-1-3-12(4-2-11)25-9-17-21-22-18(28-17)20-16(23)8-24-13-5-6-14-15(7-13)27-10-26-14/h1-7H,8-10H2,(H,20,22,23)
InChIKeyGWASFXWQODUUDH-UHFFFAOYSA-N
XLogP3.52
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 6493281) is 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(COc1ccc2c(c1)OCO2)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GWASFXWQODUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c19-11-1-3-12(4-2-11)25-9-17-21-22-18(28-17)20-16(23)8-24-13-5-6-14-15(7-13)27-10-26-14/h1-7H,8-10H2,(H,20,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 419.85 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6493281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).