N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide

C17H13N3O4S — CID 41178997

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H13N3O4S/c1-25-14-5-3-2-4-11(14)15(21)18-17-20-19-16(24-17)10-6-7-12-13(8-10)23-9-22-12/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeyIQKFEZWMXYINMZ-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.44
Rot. Bonds4

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

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide (PubChem CID 41178997) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
PubChem CID41178997
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H13N3O4S/c1-25-14-5-3-2-4-11(14)15(21)18-17-20-19-16(24-17)10-6-7-12-13(8-10)23-9-22-12/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeyIQKFEZWMXYINMZ-UHFFFAOYSA-N
XLogP3.44
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 7565083
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 43977817
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 41179013
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 45283573
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
CID 43978062
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
2-fluoro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577911
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]-2-methylsulfanylbenzamide
CID 27370196
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-ethylsulfanylbenzamide
CID 41375411
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959640
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16823859

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide (CID 41178997) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide?
The InChIKey is IQKFEZWMXYINMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-25-14-5-3-2-4-11(14)15(21)18-17-20-19-16(24-17)10-6-7-12-13(8-10)23-9-22-12/h2-8H,9H2,1H3,(H,18,20,21).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide has a molecular weight of 355.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 41178997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).