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

C39H41ClF6N10O4S2 — CID 161165315

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

tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride (PubChem CID 161165315) has the molecular formula C39H41ClF6N10O4S2 and a molecular weight of 927.40 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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride
• PubChem CID: 161165315
• Molecular Formula: C39H41ClF6N10O4S2
• Molecular Weight: 927.40 g/mol
• Exact Mass: 926.23
• IUPAC Name: tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1.Cl.FC(F)(F)c1cnc2nc(N3CCNCC3COc3cccnc3)sc2c1
• InChI: InChI=1S/C22H24F3N5O3S.C17H16F3N5OS.ClH/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;18-17(19,20)11-6-14-15(23-7-11)24-16(27-14)25-5-4-22-8-12(25)10-26-13-2-1-3-21-9-13;/h4-6,9-11,15H,7-8,12-13H2,1-3H3;1-3,6-7,9,12,22H,4-5,8,10H2;1H
• InChIKey: XJENDKIJQJMRDN-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 143.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.40
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?

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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride (CID 161165315) is tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride.

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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?

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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2nc3ncc(C(F)(F)F)cc3s2)C(COc2cccnc2)C1.Cl.FC(F)(F)c1cnc2nc(N3CCNCC3COc3cccnc3)sc2c1.

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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?

The InChIKey is XJENDKIJQJMRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S.C17H16F3N5OS.ClH/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;18-17(19,20)11-6-14-15(23-7-11)24-16(27-14)25-5-4-22-8-12(25)10-26-13-2-1-3-21-9-13;/h4-6,9-11,15H,7-8,12-13H2,1-3H3;1-3,6-7,9,12,22H,4-5,8,10H2;1H.

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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?

tert-butyl 3-(pyridin-3-yloxymethyl)-4-[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride has a molecular weight of 927.40 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 15 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;2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridine;hydrochloride is sourced from PubChem (CID 161165315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).