2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide

C14H14Br2N4O4S — CID 55869474

IUPAC2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C14H14Br2N4O4S/c1-14(2,3)12-18-19-13(24-12)25-6-10(21)17-11-8(15)4-7(20(22)23)5-9(11)16/h4-5H,6H2,1-3H3,(H,17,21)
InChIKeyIDAAOCCXIRTPDS-UHFFFAOYSA-N
MW494.17 g/mol
LogP4.53
Rot. Bonds5

About 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide

2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide (PubChem CID 55869474) has the molecular formula C14H14Br2N4O4S and a molecular weight of 494.17 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
PubChem CID55869474
Molecular FormulaC14H14Br2N4O4S
Molecular Weight494.17 g/mol
Exact Mass491.91
IUPAC Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C14H14Br2N4O4S/c1-14(2,3)12-18-19-13(24-12)25-6-10(21)17-11-8(15)4-7(20(22)23)5-9(11)16/h4-5H,6H2,1-3H3,(H,17,21)
InChIKeyIDAAOCCXIRTPDS-UHFFFAOYSA-N
XLogP4.53
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.17
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-nitrophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 21215154
N-(2,6-dibromo-4-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 4612399
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 55765016
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 55765204
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 55765080
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
methyl 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 23006648
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 3510178
N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525733
N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5038900

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide (CID 55869474) is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
The InChIKey is IDAAOCCXIRTPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N4O4S/c1-14(2,3)12-18-19-13(24-12)25-6-10(21)17-11-8(15)4-7(20(22)23)5-9(11)16/h4-5H,6H2,1-3H3,(H,17,21).
What are the key properties of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide has a molecular weight of 494.17 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 55869474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).