3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal

C16H22F3N3O2S — CID 87073474

IUPAC3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal
SMILESO=CCCN1CCc2nc(OC3CCN(CC(F)(F)F)CC3)sc2C1
InChIInChI=1S/C16H22F3N3O2S/c17-16(18,19)11-22-6-2-12(3-7-22)24-15-20-13-4-8-21(5-1-9-23)10-14(13)25-15/h9,12H,1-8,10-11H2
InChIKeyWBWWVNKLMAJFHM-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.50
Rot. Bonds6

About 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal

3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal (PubChem CID 87073474) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal.

Molecular Properties

Compound Name3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal
PubChem CID87073474
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal
SMILESO=CCCN1CCc2nc(OC3CCN(CC(F)(F)F)CC3)sc2C1
InChIInChI=1S/C16H22F3N3O2S/c17-16(18,19)11-22-6-2-12(3-7-22)24-15-20-13-4-8-21(5-1-9-23)10-14(13)25-15/h9,12H,1-8,10-11H2
InChIKeyWBWWVNKLMAJFHM-UHFFFAOYSA-N
XLogP2.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal?
The IUPAC name of 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal (CID 87073474) is 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal.
What is the SMILES notation for 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal?
The canonical SMILES for 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal is O=CCCN1CCc2nc(OC3CCN(CC(F)(F)F)CC3)sc2C1.
What is the InChIKey of 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal?
The InChIKey is WBWWVNKLMAJFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c17-16(18,19)11-22-6-2-12(3-7-22)24-15-20-13-4-8-21(5-1-9-23)10-14(13)25-15/h9,12H,1-8,10-11H2.
What are the key properties of 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal?
3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal has a molecular weight of 377.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanal is sourced from PubChem (CID 87073474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).