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

C19H16BrCl2N3O3S — CID 126014362

IUPACN-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H16BrCl2N3O3S/c1-10-7-12(20)3-5-15(10)23-17(26)9-29-19-25-24-18(28-19)11(2)27-16-6-4-13(21)8-14(16)22/h3-8,11H,9H2,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyRFSWIRGCDBAFJY-LLVKDONJSA-N
MW517.23 g/mol
LogP6.32
Rot. Bonds7

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

N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126014362) has the molecular formula C19H16BrCl2N3O3S and a molecular weight of 517.23 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID126014362
Molecular FormulaC19H16BrCl2N3O3S
Molecular Weight517.23 g/mol
Exact Mass514.95
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H16BrCl2N3O3S/c1-10-7-12(20)3-5-15(10)23-17(26)9-29-19-25-24-18(28-19)11(2)27-16-6-4-13(21)8-14(16)22/h3-8,11H,9H2,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyRFSWIRGCDBAFJY-LLVKDONJSA-N
XLogP6.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.23
LogP ≤ 56.32
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-(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-(5-chloro-2-methoxyphenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126011735
N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014068
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-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126160734
N-(4-bromo-2-methylphenyl)-2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 26712920
2-(5-bromo-2-methylphenyl)sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 1180161
N-(2,5-difluorophenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957656
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639915

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126014362) is N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RFSWIRGCDBAFJY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16BrCl2N3O3S/c1-10-7-12(20)3-5-15(10)23-17(26)9-29-19-25-24-18(28-19)11(2)27-16-6-4-13(21)8-14(16)22/h3-8,11H,9H2,1-2H3,(H,23,26)/t11-/m1/s1.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 517.23 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126014362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).