2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H22BrN3O2S2 — CID 19218080

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)s1
InChIInChI=1S/C17H22BrN3O2S2/c1-5-8-24-16-21-20-15(25-16)19-14(22)10-23-13-7-6-11(18)9-12(13)17(2,3)4/h6-7,9H,5,8,10H2,1-4H3,(H,19,20,22)
InChIKeyWSALATGLMBOTSK-UHFFFAOYSA-N
MW444.42 g/mol
LogP5.12
Rot. Bonds7

About 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19218080) has the molecular formula C17H22BrN3O2S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID19218080
Molecular FormulaC17H22BrN3O2S2
Molecular Weight444.42 g/mol
Exact Mass443.03
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)s1
InChIInChI=1S/C17H22BrN3O2S2/c1-5-8-24-16-21-20-15(25-16)19-14(22)10-23-13-7-6-11(18)9-12(13)17(2,3)4/h6-7,9H,5,8,10H2,1-4H3,(H,19,20,22)
InChIKeyWSALATGLMBOTSK-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.12
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'}

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701531
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
2-(2-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218388
2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791694
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218424
2-(4-bromo-2-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 19196836
2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214321
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218074
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217404
2-(3-methyl-4-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218351

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19218080) is 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)s1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is WSALATGLMBOTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S2/c1-5-8-24-16-21-20-15(25-16)19-14(22)10-23-13-7-6-11(18)9-12(13)17(2,3)4/h6-7,9H,5,8,10H2,1-4H3,(H,19,20,22).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 444.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19218080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).