tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole

C39H38F6N4O4S2 — CID 165014736

IUPACtert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc4ccc(C(F)(F)F)cc4o3)cs2)CC1.FC(F)(F)c1ccc2cc(-c3csc(C4CCNCC4)n3)oc2c1
InChIInChI=1S/C22H23F3N2O3S.C17H15F3N2OS/c1-21(2,3)30-20(28)27-8-6-13(7-9-27)19-26-16(12-31-19)18-10-14-4-5-15(22(23,24)25)11-17(14)29-18;18-17(19,20)12-2-1-11-7-15(23-14(11)8-12)13-9-24-16(22-13)10-3-5-21-6-4-10/h4-5,10-13H,6-9H2,1-3H3;1-2,7-10,21H,3-6H2
InChIKeyKGANWESBONIKNB-UHFFFAOYSA-N
MW804.88 g/mol
LogP11.73
Rot. Bonds4

About tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole

tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole (PubChem CID 165014736) has the molecular formula C39H38F6N4O4S2 and a molecular weight of 804.88 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
PubChem CID165014736
Molecular FormulaC39H38F6N4O4S2
Molecular Weight804.88 g/mol
Exact Mass804.22
IUPAC Nametert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc4ccc(C(F)(F)F)cc4o3)cs2)CC1.FC(F)(F)c1ccc2cc(-c3csc(C4CCNCC4)n3)oc2c1
InChIInChI=1S/C22H23F3N2O3S.C17H15F3N2OS/c1-21(2,3)30-20(28)27-8-6-13(7-9-27)19-26-16(12-31-19)18-10-14-4-5-15(22(23,24)25)11-17(14)29-18;18-17(19,20)12-2-1-11-7-15(23-14(11)8-12)13-9-24-16(22-13)10-3-5-21-6-4-10/h4-5,10-13H,6-9H2,1-3H3;1-2,7-10,21H,3-6H2
InChIKeyKGANWESBONIKNB-UHFFFAOYSA-N
XLogP11.73
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.88
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole 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 tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole?
The IUPAC name of tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole (CID 165014736) is tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole.
What is the SMILES notation for tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole?
The canonical SMILES for tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole is CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc4ccc(C(F)(F)F)cc4o3)cs2)CC1.FC(F)(F)c1ccc2cc(-c3csc(C4CCNCC4)n3)oc2c1.
What is the InChIKey of tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole?
The InChIKey is KGANWESBONIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S.C17H15F3N2OS/c1-21(2,3)30-20(28)27-8-6-13(7-9-27)19-26-16(12-31-19)18-10-14-4-5-15(22(23,24)25)11-17(14)29-18;18-17(19,20)12-2-1-11-7-15(23-14(11)8-12)13-9-24-16(22-13)10-3-5-21-6-4-10/h4-5,10-13H,6-9H2,1-3H3;1-2,7-10,21H,3-6H2.
What are the key properties of tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole?
tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole has a molecular weight of 804.88 g/mol, XLogP of 11.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole is sourced from PubChem (CID 165014736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).