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

C19H17N3O5S — CID 6493274

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)COc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H17N3O5S/c1-24-13-4-2-12(3-5-13)8-18-21-22-19(28-18)20-17(23)10-25-14-6-7-15-16(9-14)27-11-26-15/h2-7,9H,8,10-11H2,1H3,(H,20,22,23)
InChIKeyRPRGSZKQIZBFGQ-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.88
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6493274) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID6493274
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)COc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H17N3O5S/c1-24-13-4-2-12(3-5-13)8-18-21-22-19(28-18)20-17(23)10-25-14-6-7-15-16(9-14)27-11-26-15/h2-7,9H,8,10-11H2,1H3,(H,20,22,23)
InChIKeyRPRGSZKQIZBFGQ-UHFFFAOYSA-N
XLogP2.88
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(Benzo[1,3]dioxol-5-yloxy)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 6493276
2-(1,3-benzodioxol-5-yloxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 6493278
2-(1,3-benzodioxol-5-yloxy)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 6493286
2-(1,3-benzodioxol-5-yloxy)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 6493289
2-(1,3-benzodioxol-5-yloxy)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6493272
2-(1,3-benzodioxol-5-yloxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 6493283
2-(1,3-benzodioxol-5-yloxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6493287
2-(1,3-benzodioxol-5-yloxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6493290
2-(1,3-benzodioxol-5-yloxy)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6493282
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 1398302
2-(1,3-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16478991
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenoxy)acetamide
CID 1150765

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 6493274) is 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(Cc2nnc(NC(=O)COc3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RPRGSZKQIZBFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-24-13-4-2-12(3-5-13)8-18-21-22-19(28-18)20-17(23)10-25-14-6-7-15-16(9-14)27-11-26-15/h2-7,9H,8,10-11H2,1H3,(H,20,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 2.88, 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-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6493274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).