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

C13H13N3O4S — CID 3219520

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cc2ccc3c(c2)OCO3)o1)C(N)=O
InChIInChI=1S/C13H13N3O4S/c1-7(12(14)17)21-13-16-15-11(20-13)5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H2,14,17)
InChIKeyYZEJMJHRNJJVAX-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.36
Rot. Bonds5

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

2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 3219520) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID3219520
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cc2ccc3c(c2)OCO3)o1)C(N)=O
InChIInChI=1S/C13H13N3O4S/c1-7(12(14)17)21-13-16-15-11(20-13)5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H2,14,17)
InChIKeyYZEJMJHRNJJVAX-UHFFFAOYSA-N
XLogP1.36
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467855
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
3-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-propionic acid
CID 648895
2-Benzo[1,3]dioxol-5-ylmethyl-5-methylsulfanyl-[1,3,4]oxadiazole
CID 651773
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084439
1-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-propan-2-one
CID 1084440
1-(5-Benzo[1,3]dioxol-5-ylmethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-propan-2-one
CID 1467856
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 3219520) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Cc2ccc3c(c2)OCO3)o1)C(N)=O.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is YZEJMJHRNJJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(12(14)17)21-13-16-15-11(20-13)5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H2,14,17).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 307.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 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]propanamide is sourced from PubChem (CID 3219520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).