2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C20H19N3O6S — CID 2611280

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1OC
InChIInChI=1S/C20H19N3O6S/c1-25-14-5-3-12(7-16(14)26-2)9-21-18(24)10-30-20-23-22-19(29-20)13-4-6-15-17(8-13)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)
InChIKeyCRNWTQSSOFHWHP-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.89
Rot. Bonds8

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 2611280) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID2611280
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1OC
InChIInChI=1S/C20H19N3O6S/c1-25-14-5-3-12(7-16(14)26-2)9-21-18(24)10-30-20-23-22-19(29-20)13-4-6-15-17(8-13)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)
InChIKeyCRNWTQSSOFHWHP-UHFFFAOYSA-N
XLogP2.89
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3201462
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2706987
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3708224
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 4820905
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41183387
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 2611280) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1OC.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is CRNWTQSSOFHWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-25-14-5-3-12(7-16(14)26-2)9-21-18(24)10-30-20-23-22-19(29-20)13-4-6-15-17(8-13)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 429.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2611280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).