4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide

C12H12BrN3O2S — CID 106423390

IUPAC4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide
SMILESCc1noc(CCNC(=O)c2ccc(Br)cc2S)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7-15-11(18-16-7)4-5-14-12(17)9-3-2-8(13)6-10(9)19/h2-3,6,19H,4-5H2,1H3,(H,14,17)
InChIKeyZSIXEDAGJOLBHA-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.40
Rot. Bonds4

About 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide

4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide (PubChem CID 106423390) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide
PubChem CID106423390
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide
SMILESCc1noc(CCNC(=O)c2ccc(Br)cc2S)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7-15-11(18-16-7)4-5-14-12(17)9-3-2-8(13)6-10(9)19/h2-3,6,19H,4-5H2,1H3,(H,14,17)
InChIKeyZSIXEDAGJOLBHA-UHFFFAOYSA-N
XLogP2.40
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103882691
2-fluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-sulfanylbenzamide
CID 106423395
2-amino-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106422930
2,4-diamino-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106413367
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine-3-carboxamide
CID 113230361
4-bromo-2,6-difluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 71972554
2-amino-5-fluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106413315
2-(ethylamino)-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106422949
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide
CID 106377769
3,5-dihydroxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103892309
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 106414702
2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 106422051

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide (CID 106423390) is 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide is Cc1noc(CCNC(=O)c2ccc(Br)cc2S)n1.
What is the InChIKey of 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide?
The InChIKey is ZSIXEDAGJOLBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7-15-11(18-16-7)4-5-14-12(17)9-3-2-8(13)6-10(9)19/h2-3,6,19H,4-5H2,1H3,(H,14,17).
What are the key properties of 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide?
4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide has a molecular weight of 342.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 106423390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).