3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide

C7H9BrN2OS — CID 82110922

IUPAC3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide
SMILESO=C(CCBr)NCc1nccs1
InChIInChI=1S/C7H9BrN2OS/c8-2-1-6(11)10-5-7-9-3-4-12-7/h3-4H,1-2,5H2,(H,10,11)
InChIKeyCMFAHHIBWXOVKX-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.54
Rot. Bonds4

About 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide

3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide (PubChem CID 82110922) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide
PubChem CID82110922
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide
SMILESO=C(CCBr)NCc1nccs1
InChIInChI=1S/C7H9BrN2OS/c8-2-1-6(11)10-5-7-9-3-4-12-7/h3-4H,1-2,5H2,(H,10,11)
InChIKeyCMFAHHIBWXOVKX-UHFFFAOYSA-N
XLogP1.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 61284856
N-(1,3-thiazol-2-ylmethyl)pentanamide
CID 67124836
ethane;N-(1,3-thiazol-2-ylmethyl)acetamide
CID 177244063
3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110563
2-amino-N-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]acetamide
CID 61284260
2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 110442320
5-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 107910060
2-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 82110511
2-(4-hydroxyphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 110463122
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
3-(2-aminophenoxy)-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 61283637
2-(4-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 110738852

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide?
The IUPAC name of 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide (CID 82110922) is 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide.
What is the SMILES notation for 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide?
The canonical SMILES for 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide is O=C(CCBr)NCc1nccs1.
What is the InChIKey of 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide?
The InChIKey is CMFAHHIBWXOVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c8-2-1-6(11)10-5-7-9-3-4-12-7/h3-4H,1-2,5H2,(H,10,11).
What are the key properties of 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide?
3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide has a molecular weight of 249.13 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 82110922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).