N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H15F3N2O3S — CID 6490726

IUPACN-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)14-3-1-2-12(8-14)9-15-11-24-19(29-15)25-18(26)13-4-5-16-17(10-13)28-7-6-27-16/h1-5,8,10-11H,6-7,9H2,(H,24,25,26)
InChIKeyMOANEXKLIPLOJW-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.78
Rot. Bonds4

About N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 6490726) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID6490726
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC NameN-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)14-3-1-2-12(8-14)9-15-11-24-19(29-15)25-18(26)13-4-5-16-17(10-13)28-7-6-27-16/h1-5,8,10-11H,6-7,9H2,(H,24,25,26)
InChIKeyMOANEXKLIPLOJW-UHFFFAOYSA-N
XLogP4.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 6490726) is N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MOANEXKLIPLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c21-20(22,23)14-3-1-2-12(8-14)9-15-11-24-19(29-15)25-18(26)13-4-5-16-17(10-13)28-7-6-27-16/h1-5,8,10-11H,6-7,9H2,(H,24,25,26).
What are the key properties of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 420.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 6490726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).