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

C22H22F3N5O2S — CID 46216823

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(/C=N/Oc3ccccc3)cs2)CC1
InChIInChI=1S/C22H22F3N5O2S/c1-15-11-19(22(23,24)25)28-30(15)13-20(31)29-9-7-16(8-10-29)21-27-17(14-33-21)12-26-32-18-5-3-2-4-6-18/h2-6,11-12,14,16H,7-10,13H2,1H3/b26-12+
InChIKeyATOPNKFRNSTYSK-RPPGKUMJSA-N
MW477.51 g/mol
LogP4.49
Rot. Bonds6

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

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 46216823) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID46216823
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(/C=N/Oc3ccccc3)cs2)CC1
InChIInChI=1S/C22H22F3N5O2S/c1-15-11-19(22(23,24)25)28-30(15)13-20(31)29-9-7-16(8-10-29)21-27-17(14-33-21)12-26-32-18-5-3-2-4-6-18/h2-6,11-12,14,16H,7-10,13H2,1H3/b26-12+
InChIKeyATOPNKFRNSTYSK-RPPGKUMJSA-N
XLogP4.49
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 46216823) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(/C=N/Oc3ccccc3)cs2)CC1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is ATOPNKFRNSTYSK-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-15-11-19(22(23,24)25)28-30(15)13-20(31)29-9-7-16(8-10-29)21-27-17(14-33-21)12-26-32-18-5-3-2-4-6-18/h2-6,11-12,14,16H,7-10,13H2,1H3/b26-12+.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 477.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(E)-phenoxyiminomethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46216823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).