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

C14H15N3O4S — CID 1467857

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C14H15N3O4S/c1-17(2)13(18)7-22-14-16-15-12(21-14)6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3
InChIKeyCOYHHJMAGVRMRC-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.57
Rot. Bonds5

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

2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 1467857) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID1467857
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C14H15N3O4S/c1-17(2)13(18)7-22-14-16-15-12(21-14)6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3
InChIKeyCOYHHJMAGVRMRC-UHFFFAOYSA-N
XLogP1.57
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide with MolForge

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Related Compounds

N,N-dimethyl-2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467910
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134087800
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170699
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 25280667
2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973406
5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431900
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide;hydrochloride
CID 6603366
5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431894
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide (CID 1467857) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is COYHHJMAGVRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-17(2)13(18)7-22-14-16-15-12(21-14)6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 321.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 1467857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).