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

C17H14BrN3O2S — CID 50874702

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H14BrN3O2S/c1-24-14-8-3-2-7-13(14)17(22)19-10-15-20-16(21-23-15)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3,(H,19,22)
InChIKeyKPGKJLSIJJMGLJ-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.15
Rot. Bonds5

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide (PubChem CID 50874702) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
PubChem CID50874702
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H14BrN3O2S/c1-24-14-8-3-2-7-13(14)17(22)19-10-15-20-16(21-23-15)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3,(H,19,22)
InChIKeyKPGKJLSIJJMGLJ-UHFFFAOYSA-N
XLogP4.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6463503
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-propan-2-ylsulfanylbenzamide
CID 50874997
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8796677
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 100630430
[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894978
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 155968191
2,4,5-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 100711700
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 97267442
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 50874874

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide (CID 50874702) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide?
The InChIKey is KPGKJLSIJJMGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-24-14-8-3-2-7-13(14)17(22)19-10-15-20-16(21-23-15)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide has a molecular weight of 404.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 50874702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).