1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone

C19H18F2IN3O2S — CID 89195089

IUPAC1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone
SMILESO=C(CI)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
InChIInChI=1S/C19H18F2IN3O2S/c20-12-2-1-3-13(21)18(12)16-8-14(24-27-16)15-10-28-19(23-15)11-4-6-25(7-5-11)17(26)9-22/h1-3,10-11,16H,4-9H2
InChIKeyUUDAKRSRXOXUII-UHFFFAOYSA-N
MW517.34 g/mol
LogP4.43
Rot. Bonds4

About 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone (PubChem CID 89195089) has the molecular formula C19H18F2IN3O2S and a molecular weight of 517.34 g/mol. Its IUPAC name is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone
PubChem CID89195089
Molecular FormulaC19H18F2IN3O2S
Molecular Weight517.34 g/mol
Exact Mass517.01
IUPAC Name1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone
SMILESO=C(CI)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
InChIInChI=1S/C19H18F2IN3O2S/c20-12-2-1-3-13(21)18(12)16-8-14(24-27-16)15-10-28-19(23-15)11-4-6-25(7-5-11)17(26)9-22/h1-3,10-11,16H,4-9H2
InChIKeyUUDAKRSRXOXUII-UHFFFAOYSA-N
XLogP4.43
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 135362912
4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 87390648
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone
CID 156739105
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone
CID 171776163
tert-butyl 4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 171776154
1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 164532425
1-[2-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 135363536
1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone
CID 156739051
1-[2-[4-[4-[5-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-fluoro-5-(trifluoromethyl)pyridin-2-one
CID 135363046
2-(azetidin-1-yl)-1-[4-[4-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 135362573
5-chloro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]pyridin-2-one
CID 135362890

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone?
The IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone (CID 89195089) is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone.
What is the SMILES notation for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone?
The canonical SMILES for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone is O=C(CI)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1.
What is the InChIKey of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone?
The InChIKey is UUDAKRSRXOXUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2IN3O2S/c20-12-2-1-3-13(21)18(12)16-8-14(24-27-16)15-10-28-19(23-15)11-4-6-25(7-5-11)17(26)9-22/h1-3,10-11,16H,4-9H2.
What are the key properties of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone?
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone has a molecular weight of 517.34 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone is sourced from PubChem (CID 89195089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).