N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C21H22BrN3O2S — CID 108742038

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C21H22BrN3O2S/c1-13(2)17-10-5-14(3)11-18(17)27-12-19(26)25(4)21-24-23-20(28-21)15-6-8-16(22)9-7-15/h5-11,13H,12H2,1-4H3
InChIKeyWCYAJGLVWWGJFL-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.44
Rot. Bonds6

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 108742038) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID108742038
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C21H22BrN3O2S/c1-13(2)17-10-5-14(3)11-18(17)27-12-19(26)25(4)21-24-23-20(28-21)15-6-8-16(22)9-7-15/h5-11,13H,12H2,1-4H3
InChIKeyWCYAJGLVWWGJFL-UHFFFAOYSA-N
XLogP5.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 40918671
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
CID 108764568
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 112790561
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
2-methoxy-N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1447039
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 108742038) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is WCYAJGLVWWGJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-13(2)17-10-5-14(3)11-18(17)27-12-19(26)25(4)21-24-23-20(28-21)15-6-8-16(22)9-7-15/h5-11,13H,12H2,1-4H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 460.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 108742038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).