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

C17H20N4O6S — CID 4823181

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
SMILESCCOCCCNC(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H20N4O6S/c1-2-24-7-3-6-18-16(23)19-14(22)9-28-17-21-20-15(27-17)11-4-5-12-13(8-11)26-10-25-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,18,19,22,23)
InChIKeyYXNDSHVSWUMMSB-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.81
Rot. Bonds9

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

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide (PubChem CID 4823181) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
PubChem CID4823181
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
SMILESCCOCCCNC(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H20N4O6S/c1-2-24-7-3-6-18-16(23)19-14(22)9-28-17-21-20-15(27-17)11-4-5-12-13(8-11)26-10-25-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,18,19,22,23)
InChIKeyYXNDSHVSWUMMSB-UHFFFAOYSA-N
XLogP1.81
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2632673
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 51140655
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
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-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4823535
N-(3-ethoxypropylcarbamoyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823178
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7857288
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2611280
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696256
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2706968

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-ethoxypropylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide (CID 4823181) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide is CCOCCCNC(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The InChIKey is YXNDSHVSWUMMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-2-24-7-3-6-18-16(23)19-14(22)9-28-17-21-20-15(27-17)11-4-5-12-13(8-11)26-10-25-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,18,19,22,23).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide has a molecular weight of 408.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 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-ethoxypropylcarbamoyl)acetamide is sourced from PubChem (CID 4823181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).