[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate

C11H11F3N2O3S — CID 137358191

IUPAC[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=Cc1csc(C2CCN(OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)10(18)19-16-3-1-7(2-4-16)9-15-8(5-17)6-20-9/h5-7H,1-4H2
InChIKeyHCZCUVKCIJPSEX-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.16
Rot. Bonds3

About [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 137358191) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID137358191
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=Cc1csc(C2CCN(OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)10(18)19-16-3-1-7(2-4-16)9-15-8(5-17)6-20-9/h5-7H,1-4H2
InChIKeyHCZCUVKCIJPSEX-UHFFFAOYSA-N
XLogP2.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 86665269
4-Fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 87390301
2-Piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid
CID 129239835
Tert-butyl 2-fluoro-4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 141325459
2-(Piperidin-4-yl)thiazole-4-carbaldehyde
CID 77231522
4-(4-Formyl-1,3-thiazol-2-yl)piperidinium chloride
CID 86631242
4-(4-Formyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 87191235
2-[1-(3-Methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
CID 89373801
2-(1-Acetyl-4-piperidinyl)-4-thiazolecarboxaldehyde
CID 90157352
2-(1-Methylpiperidin-4-yl)thiazole-4-carbaldehyde
CID 90181343
2-(1-Aminopiperidin-4-yl)-1,3-thiazole-4-carbaldehyde
CID 90181955
2-[4-(4-Formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile
CID 91252709

Frequently Asked Questions

What is the IUPAC name of [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 137358191) is [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate is O=Cc1csc(C2CCN(OC(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HCZCUVKCIJPSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-11(13,14)10(18)19-16-3-1-7(2-4-16)9-15-8(5-17)6-20-9/h5-7H,1-4H2.
What are the key properties of [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 308.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137358191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).