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

C18H13BrCl3N3O3S — CID 126014068

IUPACN-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C18H13BrCl3N3O3S/c1-9(27-15-5-2-10(20)6-14(15)22)17-24-25-18(28-17)29-8-16(26)23-11-3-4-13(21)12(19)7-11/h2-7,9H,8H2,1H3,(H,23,26)/t9-/m0/s1
InChIKeyQKZYDJNBVLXHKV-VIFPVBQESA-N
MW537.65 g/mol
LogP6.66
Rot. Bonds7

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

N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126014068) has the molecular formula C18H13BrCl3N3O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID126014068
Molecular FormulaC18H13BrCl3N3O3S
Molecular Weight537.65 g/mol
Exact Mass534.89
IUPAC NameN-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C18H13BrCl3N3O3S/c1-9(27-15-5-2-10(20)6-14(15)22)17-24-25-18(28-17)29-8-16(26)23-11-3-4-13(21)12(19)7-11/h2-7,9H,8H2,1H3,(H,23,26)/t9-/m0/s1
InChIKeyQKZYDJNBVLXHKV-VIFPVBQESA-N
XLogP6.66
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 126014589
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 126011011
2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126014777
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126011735
N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014362
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126014628
N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014828
N-(3-bromo-4-chlorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126026299
methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 5023494
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639818
N-(3-fluoro-4-methylphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957658
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
CID 2192154

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126014068) is N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)o1.
What is the InChIKey of N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QKZYDJNBVLXHKV-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13BrCl3N3O3S/c1-9(27-15-5-2-10(20)6-14(15)22)17-24-25-18(28-17)29-8-16(26)23-11-3-4-13(21)12(19)7-11/h2-7,9H,8H2,1H3,(H,23,26)/t9-/m0/s1.
What are the key properties of N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 537.65 g/mol, XLogP of 6.66, 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-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126014068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).