N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C12H7F3N2O3S — CID 84554062

IUPACN-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1scnc1C(F)(F)F
InChIInChI=1S/C12H7F3N2O3S/c13-12(14,15)10-9(21-4-16-10)11(18)17-6-1-2-7-8(3-6)20-5-19-7/h1-4H,5H2,(H,17,18)
InChIKeyHTIOKGHODMEMPJ-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.14
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 84554062) has the molecular formula C12H7F3N2O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID84554062
Molecular FormulaC12H7F3N2O3S
Molecular Weight316.26 g/mol
Exact Mass316.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1scnc1C(F)(F)F
InChIInChI=1S/C12H7F3N2O3S/c13-12(14,15)10-9(21-4-16-10)11(18)17-6-1-2-7-8(3-6)20-5-19-7/h1-4H,5H2,(H,17,18)
InChIKeyHTIOKGHODMEMPJ-UHFFFAOYSA-N
XLogP3.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84555128
N-(1,3-benzodioxol-5-yl)-5-phenyl-1,3-thiazole-4-carboxamide
CID 110650976
N-(1,3-benzodioxol-5-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 17472215
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34968963
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348
N-(1,3-benzodioxol-5-yl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 71940524
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092712
N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
N-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-4-methylbenzamide
CID 2640874

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 84554062) is N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1scnc1C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HTIOKGHODMEMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3S/c13-12(14,15)10-9(21-4-16-10)11(18)17-6-1-2-7-8(3-6)20-5-19-7/h1-4H,5H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 316.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 84554062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).