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

C17H12BrN3O4S — CID 29428737

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12BrN3O4S/c18-11-3-1-2-10(6-11)16-20-21-17(25-16)26-8-15(22)19-12-4-5-13-14(7-12)24-9-23-13/h1-7H,8-9H2,(H,19,22)
InChIKeyVSYKMXDJSRNNFK-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.96
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 29428737) has the molecular formula C17H12BrN3O4S and a molecular weight of 434.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID29428737
Molecular FormulaC17H12BrN3O4S
Molecular Weight434.27 g/mol
Exact Mass432.97
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12BrN3O4S/c18-11-3-1-2-10(6-11)16-20-21-17(25-16)26-8-15(22)19-12-4-5-13-14(7-12)24-9-23-13/h1-7H,8-9H2,(H,19,22)
InChIKeyVSYKMXDJSRNNFK-UHFFFAOYSA-N
XLogP3.96
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 4267462
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4314806
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3502705
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3585457
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104
N-(3-fluorophenyl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3928884
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 3683510
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7277445
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 29428737) is N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VSYKMXDJSRNNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4S/c18-11-3-1-2-10(6-11)16-20-21-17(25-16)26-8-15(22)19-12-4-5-13-14(7-12)24-9-23-13/h1-7H,8-9H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 434.27 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 29428737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).