2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C14H16BrN3O2S2 — CID 19219897

IUPAC2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCSc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1
InChIInChI=1S/C14H16BrN3O2S2/c1-8(2)9-4-5-11(10(15)6-9)20-7-12(19)16-13-17-18-14(21-3)22-13/h4-6,8H,7H2,1-3H3,(H,16,17,19)
InChIKeyKHMJQEOTIALLKS-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.16
Rot. Bonds6

About 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19219897) has the molecular formula C14H16BrN3O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID19219897
Molecular FormulaC14H16BrN3O2S2
Molecular Weight402.34 g/mol
Exact Mass400.99
IUPAC Name2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCSc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1
InChIInChI=1S/C14H16BrN3O2S2/c1-8(2)9-4-5-11(10(15)6-9)20-7-12(19)16-13-17-18-14(21-3)22-13/h4-6,8H,7H2,1-3H3,(H,16,17,19)
InChIKeyKHMJQEOTIALLKS-UHFFFAOYSA-N
XLogP4.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-propan-2-ylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 19202118
2-(2,4-dibromophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19171299
2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19202918
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701531
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-phenylphenoxy)acetamide
CID 19219427
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
2-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 2194297
2-(2-bromo-4-propan-2-ylphenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 19201682
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407175
2-(2-bromo-4-chlorophenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19202970

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19219897) is 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CSc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1.
What is the InChIKey of 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is KHMJQEOTIALLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S2/c1-8(2)9-4-5-11(10(15)6-9)20-7-12(19)16-13-17-18-14(21-3)22-13/h4-6,8H,7H2,1-3H3,(H,16,17,19).
What are the key properties of 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 402.34 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).