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

C12H12BrN3O2S — CID 84593064

IUPAC2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCc1noc(CNC(=O)CSc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-8-15-12(18-16-8)6-14-11(17)7-19-10-4-2-3-9(13)5-10/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeySMRYRAACCTTXBT-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.55
Rot. Bonds5

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

2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 84593064) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID84593064
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCc1noc(CNC(=O)CSc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-8-15-12(18-16-8)6-14-11(17)7-19-10-4-2-3-9(13)5-10/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeySMRYRAACCTTXBT-UHFFFAOYSA-N
XLogP2.55
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 50874874
2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
N-(3-bromophenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 110677484
5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372
1-(3-bromobenzoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 90602078
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999133
4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 120537124
2-(3-bromophenyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 100702296
3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 107518684
3-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 61400580
1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 90602043
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 90500893

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 84593064) is 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is Cc1noc(CNC(=O)CSc2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is SMRYRAACCTTXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8-15-12(18-16-8)6-14-11(17)7-19-10-4-2-3-9(13)5-10/h2-5H,6-7H2,1H3,(H,14,17).
What are the key properties of 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 342.22 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 84593064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).