tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate

C22H28F3N5O3S — CID 135383030

IUPACtert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(OC3CCC3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28F3N5O3S/c1-13-12-29(8-9-30(13)20(31)33-21(2,3)4)17-16(28-18(34-17)22(23,24)25)14-10-26-19(27-11-14)32-15-6-5-7-15/h10-11,13,15H,5-9,12H2,1-4H3/t13-/m1/s1
InChIKeyLVMIGHKISJNZFF-CYBMUJFWSA-N
MW499.56 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 135383030) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID135383030
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Nametert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(OC3CCC3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28F3N5O3S/c1-13-12-29(8-9-30(13)20(31)33-21(2,3)4)17-16(28-18(34-17)22(23,24)25)14-10-26-19(27-11-14)32-15-6-5-7-15/h10-11,13,15H,5-9,12H2,1-4H3/t13-/m1/s1
InChIKeyLVMIGHKISJNZFF-CYBMUJFWSA-N
XLogP5.00
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383529
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 142796278
2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 121485368
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 90480415
1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
CID 121485364
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 90479959
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 121410115
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate (CID 135383030) is tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(OC3CCC3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LVMIGHKISJNZFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-13-12-29(8-9-30(13)20(31)33-21(2,3)4)17-16(28-18(34-17)22(23,24)25)14-10-26-19(27-11-14)32-15-6-5-7-15/h10-11,13,15H,5-9,12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135383030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).