1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H18F3N5O2S — CID 86631243

IUPAC1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=NO)cs2)CC1
InChIInChI=1S/C16H18F3N5O2S/c1-10-6-13(16(17,18)19)22-24(10)8-14(25)23-4-2-11(3-5-23)15-21-12(7-20-26)9-27-15/h6-7,9,11,26H,2-5,8H2,1H3
InChIKeyUZNLYPZRBILUNX-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 86631243) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID86631243
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=NO)cs2)CC1
InChIInChI=1S/C16H18F3N5O2S/c1-10-6-13(16(17,18)19)22-24(10)8-14(25)23-4-2-11(3-5-23)15-21-12(7-20-26)9-27-15/h6-7,9,11,26H,2-5,8H2,1H3
InChIKeyUZNLYPZRBILUNX-UHFFFAOYSA-N
XLogP2.88
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 66887743
1-[4-[4-(3-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 118433550
[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene
CID 162068198
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-phenyl-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 90716860
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 91159287
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 59570250
[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 66911475
3-fluoro-2-hydroxy-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]benzamide
CID 66956874
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 141410817
1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 123819600
N-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 66796336
4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 90157530

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 86631243) is 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=NO)cs2)CC1.
What is the InChIKey of 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is UZNLYPZRBILUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-10-6-13(16(17,18)19)22-24(10)8-14(25)23-4-2-11(3-5-23)15-21-12(7-20-26)9-27-15/h6-7,9,11,26H,2-5,8H2,1H3.
What are the key properties of 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 401.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 86631243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).