1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C26H27F3N6O3S — CID 56929046

IUPAC1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC/C(=N\O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1
InChIInChI=1S/C26H27F3N6O3S/c1-15-11-23(26(27,28)29)31-35(15)13-24(36)34-9-7-17(8-10-34)25-30-21(14-39-25)20-12-22(38-33-20)19-6-4-3-5-18(19)16(2)32-37/h3-6,11,14,17,22,37H,7-10,12-13H2,1-2H3/b32-16+
InChIKeyIDFWMCSPECCGRE-KPGMTVGESA-N
MW560.60 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 56929046) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID56929046
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC/C(=N\O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1
InChIInChI=1S/C26H27F3N6O3S/c1-15-11-23(26(27,28)29)31-35(15)13-24(36)34-9-7-17(8-10-34)25-30-21(14-39-25)20-12-22(38-33-20)19-6-4-3-5-18(19)16(2)32-37/h3-6,11,14,17,22,37H,7-10,12-13H2,1-2H3/b32-16+
InChIKeyIDFWMCSPECCGRE-KPGMTVGESA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 56929046) is 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is C/C(=N\O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1.
What is the InChIKey of 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is IDFWMCSPECCGRE-KPGMTVGESA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-15-11-23(26(27,28)29)31-35(15)13-24(36)34-9-7-17(8-10-34)25-30-21(14-39-25)20-12-22(38-33-20)19-6-4-3-5-18(19)16(2)32-37/h3-6,11,14,17,22,37H,7-10,12-13H2,1-2H3/b32-16+.
What are the key properties of 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 560.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 56929046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).