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

C21H22BrN3O2S — CID 19196783

IUPAC2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCC(CC)c1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1
InChIInChI=1S/C21H22BrN3O2S/c1-3-14(4-2)20-24-25-21(28-20)23-19(26)13-27-18-11-10-16(12-17(18)22)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,23,25,26)
InChIKeyPALMPGODQMOOBT-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.89
Rot. Bonds8

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

2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19196783) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID19196783
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCC(CC)c1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1
InChIInChI=1S/C21H22BrN3O2S/c1-3-14(4-2)20-24-25-21(28-20)23-19(26)13-27-18-11-10-16(12-17(18)22)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,23,25,26)
InChIKeyPALMPGODQMOOBT-UHFFFAOYSA-N
XLogP5.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178695
2-(2-bromo-4-phenylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 2195943
2-(2-bromo-4-phenylphenoxy)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178697
2-(2,4-dibromophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19171299
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19217968
2-(4-methylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19196426
2-(2-tert-butyl-4-methylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19196681
2-(2-bromo-4-phenylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19173196
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19196914
2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213758
2-(3-fluorophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2675897
2-(3-chlorophenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2241620

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 19196783) is 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide is CCC(CC)c1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1.
What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PALMPGODQMOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-3-14(4-2)20-24-25-21(28-20)23-19(26)13-27-18-11-10-16(12-17(18)22)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,23,25,26).
What are the key properties of 2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 460.40 g/mol, XLogP of 5.89, 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-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19196783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).