N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide

C19H14BrFN2O4S — CID 43077665

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H14BrFN2O4S/c1-10(27-15-5-3-12(21)7-13(15)20)18(24)23-19-22-14(8-28-19)11-2-4-16-17(6-11)26-9-25-16/h2-8,10H,9H2,1H3,(H,22,23,24)
InChIKeyIVPXFBRQOWBIPE-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.85
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide (PubChem CID 43077665) has the molecular formula C19H14BrFN2O4S and a molecular weight of 465.30 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide
PubChem CID43077665
Molecular FormulaC19H14BrFN2O4S
Molecular Weight465.30 g/mol
Exact Mass463.98
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H14BrFN2O4S/c1-10(27-15-5-3-12(21)7-13(15)20)18(24)23-19-22-14(8-28-19)11-2-4-16-17(6-11)26-9-25-16/h2-8,10H,9H2,1H3,(H,22,23,24)
InChIKeyIVPXFBRQOWBIPE-UHFFFAOYSA-N
XLogP4.85
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 39072128
2-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 27669360
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 46680342
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 41079726
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-fluorophenoxy)acetamide
CID 8571260
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254792
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848719
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-bromothiophene-2-carboxamide
CID 5080929
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55331704

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide (CID 43077665) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide is CC(Oc1ccc(F)cc1Br)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide?
The InChIKey is IVPXFBRQOWBIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O4S/c1-10(27-15-5-3-12(21)7-13(15)20)18(24)23-19-22-14(8-28-19)11-2-4-16-17(6-11)26-9-25-16/h2-8,10H,9H2,1H3,(H,22,23,24).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide has a molecular weight of 465.30 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-bromo-4-fluorophenoxy)propanamide is sourced from PubChem (CID 43077665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).