N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H17BrClN3O3S — CID 126024944

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1C
InChIInChI=1S/C19H17BrClN3O3S/c1-11-7-13(20)15(8-12(11)2)22-17(25)10-28-19-24-23-18(27-19)9-26-16-6-4-3-5-14(16)21/h3-8H,9-10H2,1-2H3,(H,22,25)
InChIKeyUSSHTDKJGCGYOQ-UHFFFAOYSA-N
MW482.79 g/mol
LogP5.41
Rot. Bonds7

About N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126024944) has the molecular formula C19H17BrClN3O3S and a molecular weight of 482.79 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID126024944
Molecular FormulaC19H17BrClN3O3S
Molecular Weight482.79 g/mol
Exact Mass480.99
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1C
InChIInChI=1S/C19H17BrClN3O3S/c1-11-7-13(20)15(8-12(11)2)22-17(25)10-28-19-24-23-18(27-19)9-26-16-6-4-3-5-14(16)21/h3-8H,9-10H2,1-2H3,(H,22,25)
InChIKeyUSSHTDKJGCGYOQ-UHFFFAOYSA-N
XLogP5.41
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126021194
N-(2,5-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060483
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2546694
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126020713
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2482377
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2622874
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5096860
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116
N-(3-chloro-2-methylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612533
N-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3146739
N-(4-fluoro-2-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3530873

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126024944) is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1C.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is USSHTDKJGCGYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O3S/c1-11-7-13(20)15(8-12(11)2)22-17(25)10-28-19-24-23-18(27-19)9-26-16-6-4-3-5-14(16)21/h3-8H,9-10H2,1-2H3,(H,22,25).
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 482.79 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126024944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).