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

C17H13BrClN3O2S — CID 50874874

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)NCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H13BrClN3O2S/c18-12-3-1-2-11(8-12)17-21-16(24-22-17)9-20-15(23)10-25-14-6-4-13(19)5-7-14/h1-8H,9-10H2,(H,20,23)
InChIKeyIGXIEKUORPHYFC-UHFFFAOYSA-N
MW438.73 g/mol
LogP4.56
Rot. Bonds6

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 50874874) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID50874874
Molecular FormulaC17H13BrClN3O2S
Molecular Weight438.73 g/mol
Exact Mass436.96
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)NCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H13BrClN3O2S/c18-12-3-1-2-11(8-12)17-21-16(24-22-17)9-20-15(23)10-25-14-6-4-13(19)5-7-14/h1-8H,9-10H2,(H,20,23)
InChIKeyIGXIEKUORPHYFC-UHFFFAOYSA-N
XLogP4.56
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.73
LogP ≤ 54.56
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)sulfonyl-methylamino]acetamide
CID 100702576
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenoxy)acetamide
CID 50875156
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999133
N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 55595422
2-(3-bromophenyl)sulfanyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 84593064
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 100630430
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50875190
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43927148

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 50874874) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)NCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is IGXIEKUORPHYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c18-12-3-1-2-11(8-12)17-21-16(24-22-17)9-20-15(23)10-25-14-6-4-13(19)5-7-14/h1-8H,9-10H2,(H,20,23).
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 438.73 g/mol, XLogP of 4.56, 6 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-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 50874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).