tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate

C22H24F3N5O3S — CID 59671604

IUPACtert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C22H24F3N5O3S/c1-21(2,3)33-20(31)29-7-8-30(15(12-29)13-32-16-5-4-6-26-11-16)19-28-18-17(34-19)9-14(10-27-18)22(23,24)25/h4-6,9-11,15H,7-8,12-13H2,1-3H3
InChIKeyBJVKYXYOIQNGMX-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate

tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate (PubChem CID 59671604) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
PubChem CID59671604
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Nametert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C22H24F3N5O3S/c1-21(2,3)33-20(31)29-7-8-30(15(12-29)13-32-16-5-4-6-26-11-16)19-28-18-17(34-19)9-14(10-27-18)22(23,24)25/h4-6,9-11,15H,7-8,12-13H2,1-3H3
InChIKeyBJVKYXYOIQNGMX-UHFFFAOYSA-N
XLogP4.61
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate (CID 59671604) is tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
The InChIKey is BJVKYXYOIQNGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-21(2,3)33-20(31)29-7-8-30(15(12-29)13-32-16-5-4-6-26-11-16)19-28-18-17(34-19)9-14(10-27-18)22(23,24)25/h4-6,9-11,15H,7-8,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59671604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).