N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C16H8Br5N3O2S — CID 4118714

IUPACN-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)o1)Nc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C16H8Br5N3O2S/c17-9-10(18)12(20)14(13(21)11(9)19)22-8(25)6-27-16-24-23-15(26-16)7-4-2-1-3-5-7/h1-5H,6H2,(H,22,25)
InChIKeyFWPOBBRGMFXFDH-UHFFFAOYSA-N
MW705.85 g/mol
LogP7.28
Rot. Bonds5

About N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4118714) has the molecular formula C16H8Br5N3O2S and a molecular weight of 705.85 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID4118714
Molecular FormulaC16H8Br5N3O2S
Molecular Weight705.85 g/mol
Exact Mass700.63
IUPAC NameN-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)o1)Nc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C16H8Br5N3O2S/c17-9-10(18)12(20)14(13(21)11(9)19)22-8(25)6-27-16-24-23-15(26-16)7-4-2-1-3-5-7/h1-5H,6H2,(H,22,25)
InChIKeyFWPOBBRGMFXFDH-UHFFFAOYSA-N
XLogP7.28
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 5125197
N-(2-ethyl-6-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1307365
N-(2-cyanophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2443236
4-[[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2413834
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 112775054
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126177183
N-(2-phenylphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762625
N-(2,3-dimethyl-6-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7861204
N-(3-ethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4541502
N-(3-cyanothiophen-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2390774
N-(4-butan-2-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78556413

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 4118714) is N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)o1)Nc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is FWPOBBRGMFXFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br5N3O2S/c17-9-10(18)12(20)14(13(21)11(9)19)22-8(25)6-27-16-24-23-15(26-16)7-4-2-1-3-5-7/h1-5H,6H2,(H,22,25).
What are the key properties of N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 705.85 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4118714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).