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

C22H24F3N5O3S — CID 68879713

IUPACbutyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C22H24F3N5O3S/c1-2-3-9-32-21(31)29-7-8-30(16(13-29)14-33-17-5-4-6-26-12-17)20-28-19-18(34-20)10-15(11-27-19)22(23,24)25/h4-6,10-12,16H,2-3,7-9,13-14H2,1H3
InChIKeyYCDLKLCPKBVHHA-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.61
Rot. Bonds7

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

butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate (PubChem CID 68879713) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
PubChem CID68879713
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Namebutyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C22H24F3N5O3S/c1-2-3-9-32-21(31)29-7-8-30(16(13-29)14-33-17-5-4-6-26-12-17)20-28-19-18(34-20)10-15(11-27-19)22(23,24)25/h4-6,10-12,16H,2-3,7-9,13-14H2,1H3
InChIKeyYCDLKLCPKBVHHA-UHFFFAOYSA-N
XLogP4.61
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
The IUPAC name of butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate (CID 68879713) is 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 butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1.
What is the InChIKey of butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
The InChIKey is YCDLKLCPKBVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-2-3-9-32-21(31)29-7-8-30(16(13-29)14-33-17-5-4-6-26-12-17)20-28-19-18(34-20)10-15(11-27-19)22(23,24)25/h4-6,10-12,16H,2-3,7-9,13-14H2,1H3.
What are the key properties of butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?
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, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 68879713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).