N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H13BrClN3O3S — CID 126013956

IUPACN-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H13BrClN3O3S/c18-13-8-11(6-7-14(13)19)20-15(23)10-26-17-22-21-16(25-17)9-24-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,20,23)
InChIKeyPNUCZQAPPVYJFN-UHFFFAOYSA-N
MW454.73 g/mol
LogP4.80
Rot. Bonds7

About N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126013956) has the molecular formula C17H13BrClN3O3S and a molecular weight of 454.73 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID126013956
Molecular FormulaC17H13BrClN3O3S
Molecular Weight454.73 g/mol
Exact Mass452.95
IUPAC NameN-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H13BrClN3O3S/c18-13-8-11(6-7-14(13)19)20-15(23)10-26-17-22-21-16(25-17)9-24-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,20,23)
InChIKeyPNUCZQAPPVYJFN-UHFFFAOYSA-N
XLogP4.80
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromo-4-chlorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126026299
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
CID 2192154
N-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4661129
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
N-(3-bromo-4-methylphenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658698
2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(phenoxymethyl)phenyl]acetamide
CID 1175831
N-(4-bromo-3-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013435
N-(3-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92645281
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4543810
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3920663

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126013956) is N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PNUCZQAPPVYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O3S/c18-13-8-11(6-7-14(13)19)20-15(23)10-26-17-22-21-16(25-17)9-24-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,20,23).
What are the key properties of N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 454.73 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126013956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).