2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C22H21F2N3O2S — CID 41159064

IUPAC2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1ncc(CO)n1Cc1c(F)cccc1F)N1CCCc2ccccc21
InChIInChI=1S/C22H21F2N3O2S/c23-18-7-3-8-19(24)17(18)12-27-16(13-28)11-25-22(27)30-14-21(29)26-10-4-6-15-5-1-2-9-20(15)26/h1-3,5,7-9,11,28H,4,6,10,12-14H2
InChIKeyKJKZKAAEZGAUEP-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.77
Rot. Bonds6

About 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 41159064) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID41159064
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1ncc(CO)n1Cc1c(F)cccc1F)N1CCCc2ccccc21
InChIInChI=1S/C22H21F2N3O2S/c23-18-7-3-8-19(24)17(18)12-27-16(13-28)11-25-22(27)30-14-21(29)26-10-4-6-15-5-1-2-9-20(15)26/h1-3,5,7-9,11,28H,4,6,10,12-14H2
InChIKeyKJKZKAAEZGAUEP-UHFFFAOYSA-N
XLogP3.77
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 22576231
2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342085
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone
CID 7621729
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18569160
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1073188
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
CID 43816417
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22777398
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 39757185
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one
CID 99775491

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 41159064) is 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1ncc(CO)n1Cc1c(F)cccc1F)N1CCCc2ccccc21.
What is the InChIKey of 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is KJKZKAAEZGAUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c23-18-7-3-8-19(24)17(18)12-27-16(13-28)11-25-22(27)30-14-21(29)26-10-4-6-15-5-1-2-9-20(15)26/h1-3,5,7-9,11,28H,4,6,10,12-14H2.
What are the key properties of 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 429.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 41159064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).