1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone

C26H25FN2O5S — CID 33187624

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H25FN2O5S/c27-19-2-4-21(5-3-19)34-15-24-28-20(16-35-24)14-25(30)29-9-7-17(8-10-29)26(31)18-1-6-22-23(13-18)33-12-11-32-22/h1-6,13,16-17H,7-12,14-15H2
InChIKeyWNOCTJBOPUZQPS-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.30
Rot. Bonds7

About 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 33187624) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID33187624
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H25FN2O5S/c27-19-2-4-21(5-3-19)34-15-24-28-20(16-35-24)14-25(30)29-9-7-17(8-10-29)26(31)18-1-6-22-23(13-18)33-12-11-32-22/h1-6,13,16-17H,7-12,14-15H2
InChIKeyWNOCTJBOPUZQPS-UHFFFAOYSA-N
XLogP4.30
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 30797137
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31612187
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 18276480
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46622737
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
CID 55856051
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(1,3-oxazolidin-3-yl)ethanone
CID 126816930
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 94512708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone (CID 33187624) is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is WNOCTJBOPUZQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c27-19-2-4-21(5-3-19)34-15-24-28-20(16-35-24)14-25(30)29-9-7-17(8-10-29)26(31)18-1-6-22-23(13-18)33-12-11-32-22/h1-6,13,16-17H,7-12,14-15H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 496.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 33187624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).