N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide

C18H14N2O3S — CID 861896

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H14N2O3S/c1-11-4-2-3-5-13(11)17(21)20-18-19-14(9-24-18)12-6-7-15-16(8-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyLIQCWBJIPBBSJU-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.10
Rot. Bonds3

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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide (PubChem CID 861896) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
PubChem CID861896
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H14N2O3S/c1-11-4-2-3-5-13(11)17(21)20-18-19-14(9-24-18)12-6-7-15-16(8-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyLIQCWBJIPBBSJU-UHFFFAOYSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 18283277
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]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 19195032
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-(2,4-dimethylphenyl)acetamide
CID 7596889
N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 20995534

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide (CID 861896) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The InChIKey is LIQCWBJIPBBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-4-2-3-5-13(11)17(21)20-18-19-14(9-24-18)12-6-7-15-16(8-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,20,21).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide has a molecular weight of 338.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylbenzamide is sourced from PubChem (CID 861896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).