Basic information
- CAS
85951-63-9- Standard SMILES
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1- InChIKey
VDKBIFPJULZUPU-UHFFFAOYSA-N- Molecular formula
- C23H27N3OS
- Average molar mass
- 393.5 g/mol
- Monoisotopic mass
- 393.18748367
Overview
N-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide is a member of piperidines.
Names & identifiers
- Preferred name
- Fentanyl isothiocyanate
- IUPAC
- N-[1-[2-(4-isothiocyanatophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
- English name
- FIT
- Molecular formula
- C23H27N3OS
- Molecular weight
- 393.55
Names & synonyms
Fentanyl isothiocyanate85951-63-9Fentanyl ncsDTXSID70235281Propanamide, N-(1-(2-(4-isothiocyanatophenyl)ethyl)-4-piperidinyl)-N-phenyl-RefChem:140213DTXCID70157772FITCHEMBL274844n-{1-[2-(4-isothiocyanatophenyl)ethyl]piperidin-4-yl}-n-phenylpropanamideTocris-1480N-[1-[2-(4-ISOTHIOCYANATOPHENYL)ETHYL]-4-PIPERIDINYL]-N-PHENYLPROPANAMIDE
Show more names
Fit alkylating agentN-(1-(4-isothiocyanatophenethyl)piperidin-4-yl)-N-phenylpropionamideN-[1-[2-(4-Isothiocyanatophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CHEBI:92323HMS3267N16HMS3412D19HMS3676D19BDBM50240354AKOS024456625NCGC00025180-01SR-01000597599
Database identifiers
- CAS
85951-63-9- PubChem CID
- 84008
- DTXSID
DTXSID70235281
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Melting point
- 88 · 88-91 °C
- Boiling point
- 541.1 · 541.1±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Desiccate at -20°C
- solubility
- 100 mM · Soluble to 100 mM in ethanol and to 10 mM in DMSO
- form
- Powder
- pka
- 8.37 · 8.37±0.20(Predicted)
- NCI Dictionary of Cancer Terms
- FIT
Chemistry & industry
Applications
UsesFIT is a novel δ-opioid agonist.
Additional notes
DefinitionChEBI: N-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide is a member of piperidines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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