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

C21H25FN2O2S — CID 18276480

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(COc2ccc(F)cc2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C21H25FN2O2S/c22-16-7-9-18(10-8-16)26-13-20-23-17(14-27-20)12-21(25)24-11-3-5-15-4-1-2-6-19(15)24/h7-10,14-15,19H,1-6,11-13H2
InChIKeyULKRAUMXNWYYKP-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.58
Rot. Bonds5

About 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

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 (PubChem CID 18276480) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID18276480
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(COc2ccc(F)cc2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C21H25FN2O2S/c22-16-7-9-18(10-8-16)26-13-20-23-17(14-27-20)12-21(25)24-11-3-5-15-4-1-2-6-19(15)24/h7-10,14-15,19H,1-6,11-13H2
InChIKeyULKRAUMXNWYYKP-UHFFFAOYSA-N
XLogP4.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(3S)-3-cyclopropylmorpholin-4-yl]ethanone
CID 99715190
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-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 166248105
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 51648897
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 24664167
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
(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119174265
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 43054324
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31612187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1csc(COc2ccc(F)cc2)n1)N1CCCC2CCCCC21.
What is the InChIKey of 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?
The InChIKey is ULKRAUMXNWYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c22-16-7-9-18(10-8-16)26-13-20-23-17(14-27-20)12-21(25)24-11-3-5-15-4-1-2-6-19(15)24/h7-10,14-15,19H,1-6,11-13H2.
What are the key properties of 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?
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 has a molecular weight of 388.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18276480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).