N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide

C13H13BrN2O2S — CID 145420139

IUPACN-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)Nc1ncc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17)
InChIKeyGEZMQANETXSDBD-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.70
Rot. Bonds6

About N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide

N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide (PubChem CID 145420139) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide
PubChem CID145420139
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)Nc1ncc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17)
InChIKeyGEZMQANETXSDBD-UHFFFAOYSA-N
XLogP3.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 721272
2-phenoxy-N-(1,3-thiazol-2-yl)acetamide
CID 2787061
2-Amino-5-thio-substituted thiazole 69
CID 5329705
4-(2-methoxyphenoxy)-N-1,3-thiazol-2-ylbutanamide
CID 1631626
2-(4-fluorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 693869
4-phenoxy-N-(1,3-thiazol-2-yl)butanamide
CID 1570036
N1-(1,3-thiazol-2-yl)-3-(4-fluorophenoxy)propanamide
CID 2739506
2-(4-ethoxyphenoxy)-N-1,3-thiazol-2-ylacetamide
CID 732622
3-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 977973
N-(5-methyl-1,3-thiazol-2-yl)-2-phenoxyacetamide
CID 2673081
4-(3-chlorophenoxy)-N-(5-cyanothiazol-2-yl)butanamide
CID 155518767
4-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 1568895

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide (CID 145420139) is N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide is O=C(CCCOc1ccccc1)Nc1ncc(Br)s1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide?
The InChIKey is GEZMQANETXSDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide?
N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide has a molecular weight of 341.23 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide is sourced from PubChem (CID 145420139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).