2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide

C10H8BrN3O2S — CID 106410082

IUPAC2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide
SMILESO=C(NCc1ncon1)c1cc(S)ccc1Br
InChIInChI=1S/C10H8BrN3O2S/c11-8-2-1-6(17)3-7(8)10(15)12-4-9-13-5-16-14-9/h1-3,5,17H,4H2,(H,12,15)
InChIKeyFSZWZDBUECXIJB-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.05
Rot. Bonds3

About 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide

2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide (PubChem CID 106410082) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide
PubChem CID106410082
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC Name2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide
SMILESO=C(NCc1ncon1)c1cc(S)ccc1Br
InChIInChI=1S/C10H8BrN3O2S/c11-8-2-1-6(17)3-7(8)10(15)12-4-9-13-5-16-14-9/h1-3,5,17H,4H2,(H,12,15)
InChIKeyFSZWZDBUECXIJB-UHFFFAOYSA-N
XLogP2.05
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.05
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-bromo-5-iodo-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106399945
N-(1,2,4-oxadiazol-3-ylmethyl)-2-sulfanylbenzamide
CID 106410065
5-bromo-2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106399961
2-bromo-5-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 103773544
2,3-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183968
2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide
CID 107029690
5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106399959
2-amino-3-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-4-carboxamide
CID 114185135
2-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-3-carboxamide
CID 106396006
3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-4-carboxamide
CID 106399917
2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
CID 107020380
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide (CID 106410082) is 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide is O=C(NCc1ncon1)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide?
The InChIKey is FSZWZDBUECXIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c11-8-2-1-6(17)3-7(8)10(15)12-4-9-13-5-16-14-9/h1-3,5,17H,4H2,(H,12,15).
What are the key properties of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide?
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide has a molecular weight of 314.16 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide is sourced from PubChem (CID 106410082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).