2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide

C20H20BrN3O2S — CID 19178695

IUPAC2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCc1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1
InChIInChI=1S/C20H20BrN3O2S/c1-2-3-9-19-23-24-20(27-19)22-18(25)13-26-17-11-10-15(12-16(17)21)14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,24,25)
InChIKeyPXEHIYKSBJQGBW-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.33
Rot. Bonds8

About 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide

2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19178695) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID19178695
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCc1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1
InChIInChI=1S/C20H20BrN3O2S/c1-2-3-9-19-23-24-20(27-19)22-18(25)13-26-17-11-10-15(12-16(17)21)14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,24,25)
InChIKeyPXEHIYKSBJQGBW-UHFFFAOYSA-N
XLogP5.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19196783
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2-(2-phenylphenoxy)acetamide
CID 7751334
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
2-(2-bromo-4-chlorophenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19202970
2-(2-bromo-4-phenylphenoxy)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178697
2-(2-bromo-4-phenylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 2195943
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 19178772
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 8918792
2-(3-bromophenoxy)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7924008
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19217968
2-(2-methoxyphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5202520
2-(4-bromo-2-ethylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19202963

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19178695) is 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide is CCCCc1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1.
What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PXEHIYKSBJQGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-2-3-9-19-23-24-20(27-19)22-18(25)13-26-17-11-10-15(12-16(17)21)14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,24,25).
What are the key properties of 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 446.37 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19178695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).