N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C21H19FN2O3S — CID 55666093

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C21H19FN2O3S/c1-13-19(28-21(24-13)14-5-3-2-4-6-14)20(25)23-8-7-15-9-17(22)10-16-11-26-12-27-18(15)16/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,25)
InChIKeyRATOVCNNQGFBPK-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.10
Rot. Bonds5

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 55666093) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID55666093
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C21H19FN2O3S/c1-13-19(28-21(24-13)14-5-3-2-4-6-14)20(25)23-8-7-15-9-17(22)10-16-11-26-12-27-18(15)16/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,25)
InChIKeyRATOVCNNQGFBPK-UHFFFAOYSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[2-(2-hydroxyphenyl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110427150
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55665889
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55665778
N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110356793
CID 169241364
CID 169241364
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 60513199
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
CID 75456111
3-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methoxybenzamide
CID 55663401
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263513
2-(4-fluorophenyl)-4-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24552841

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 55666093) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is RATOVCNNQGFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-19(28-21(24-13)14-5-3-2-4-6-14)20(25)23-8-7-15-9-17(22)10-16-11-26-12-27-18(15)16/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,25).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55666093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).