(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide

C41H51F2N5O5S2 — CID 159401949

IUPAC(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide
SMILESCC(C)(C(=O)NO)c1csc(-c2ccc(F)cc2)n1.[2H]C1([2H])CN2C([2H])([2H])C([2H])([2H])C1([2H])[C@]([2H])(O)C2([2H])[2H].[2H]C1([2H])CN2C([2H])([2H])C([2H])([2H])C1([2H])[C@]([2H])(OC(=O)CC(C)(C)c1csc(-c3ccc(F)cc3)n1)C2([2H])[2H]
InChIInChI=1S/C21H25FN2O2S.C13H13FN2O2S.C7H13NO/c1-21(2,11-19(25)26-17-12-24-9-7-14(17)8-10-24)18-13-27-20(23-18)15-3-5-16(22)6-4-15;1-13(2,12(17)16-18)10-7-19-11(15-10)8-3-5-9(14)6-4-8;9-7-5-8-3-1-6(7)2-4-8/h3-6,13-14,17H,7-12H2,1-2H3;3-7,18H,1-2H3,(H,16,17);6-7,9H,1-5H2/t17-;;7-/m1.1/s1/i7D2,8D2,9D2,12D2,14D,17D;;1D2,2D2,3D2,5D2,6D,7D/t14?,17-;;6?,7-
InChIKeyLNLLDEOTCUXUIS-KZHYSOJTSA-N
MW816.14 g/mol
LogP7.06
Rot. Bonds8

About (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide

(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide (PubChem CID 159401949) has the molecular formula C41H51F2N5O5S2 and a molecular weight of 816.14 g/mol. Its IUPAC name is (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide
PubChem CID159401949
Molecular FormulaC41H51F2N5O5S2
Molecular Weight816.14 g/mol
Exact Mass815.46
IUPAC Name(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide
SMILESCC(C)(C(=O)NO)c1csc(-c2ccc(F)cc2)n1.[2H]C1([2H])CN2C([2H])([2H])C([2H])([2H])C1([2H])[C@]([2H])(O)C2([2H])[2H].[2H]C1([2H])CN2C([2H])([2H])C([2H])([2H])C1([2H])[C@]([2H])(OC(=O)CC(C)(C)c1csc(-c3ccc(F)cc3)n1)C2([2H])[2H]
InChIInChI=1S/C21H25FN2O2S.C13H13FN2O2S.C7H13NO/c1-21(2,11-19(25)26-17-12-24-9-7-14(17)8-10-24)18-13-27-20(23-18)15-3-5-16(22)6-4-15;1-13(2,12(17)16-18)10-7-19-11(15-10)8-3-5-9(14)6-4-8;9-7-5-8-3-1-6(7)2-4-8/h3-6,13-14,17H,7-12H2,1-2H3;3-7,18H,1-2H3,(H,16,17);6-7,9H,1-5H2/t17-;;7-/m1.1/s1/i7D2,8D2,9D2,12D2,14D,17D;;1D2,2D2,3D2,5D2,6D,7D/t14?,17-;;6?,7-
InChIKeyLNLLDEOTCUXUIS-KZHYSOJTSA-N
XLogP7.06
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.14
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
CID 157486388
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 142795336
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-2-methylpropanoate
CID 43726131
(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid
CID 161434576
bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate
CID 118871777
(3R)-4,4,4-trifluoro-N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-3-hydroxy-3-methylbutanehydrazide
CID 9076206
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997652
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]formamide
CID 123981436
3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid
CID 136988866
4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
CID 123318384

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide?
The IUPAC name of (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide (CID 159401949) is (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide.
What is the SMILES notation for (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide?
The canonical SMILES for (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide is CC(C)(C(=O)NO)c1csc(-c2ccc(F)cc2)n1.[2H]C1([2H])CN2C([2H])([2H])C([2H])([2H])C1([2H])[C@]([2H])(O)C2([2H])[2H].[2H]C1([2H])CN2C([2H])([2H])C([2H])([2H])C1([2H])[C@]([2H])(OC(=O)CC(C)(C)c1csc(-c3ccc(F)cc3)n1)C2([2H])[2H].
What is the InChIKey of (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide?
The InChIKey is LNLLDEOTCUXUIS-KZHYSOJTSA-N. The full InChI is InChI=1S/C21H25FN2O2S.C13H13FN2O2S.C7H13NO/c1-21(2,11-19(25)26-17-12-24-9-7-14(17)8-10-24)18-13-27-20(23-18)15-3-5-16(22)6-4-15;1-13(2,12(17)16-18)10-7-19-11(15-10)8-3-5-9(14)6-4-8;9-7-5-8-3-1-6(7)2-4-8/h3-6,13-14,17H,7-12H2,1-2H3;3-7,18H,1-2H3,(H,16,17);6-7,9H,1-5H2/t17-;;7-/m1.1/s1/i7D2,8D2,9D2,12D2,14D,17D;;1D2,2D2,3D2,5D2,6D,7D/t14?,17-;;6?,7-.
What are the key properties of (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide?
(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide has a molecular weight of 816.14 g/mol, XLogP of 7.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-ol;[(3S)-2,2,3,4,5,5,6,6,8,8-decadeuterio-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-hydroxy-2-methylpropanamide is sourced from PubChem (CID 159401949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).