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

C21H26F3N5O2S — CID 135383529

IUPACtert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2sc(C(F)(F)F)nc2-c2cnc(C3CC3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F3N5O2S/c1-12-11-28(7-8-29(12)19(30)31-20(2,3)4)17-15(27-18(32-17)21(22,23)24)14-9-25-16(26-10-14)13-5-6-13/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyHCNDCZVCBDTAJV-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.94
Rot. Bonds3

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

tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 135383529) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID135383529
Molecular FormulaC21H26F3N5O2S
Molecular Weight469.53 g/mol
Exact Mass469.18
IUPAC Nametert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2sc(C(F)(F)F)nc2-c2cnc(C3CC3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F3N5O2S/c1-12-11-28(7-8-29(12)19(30)31-20(2,3)4)17-15(27-18(32-17)21(22,23)24)14-9-25-16(26-10-14)13-5-6-13/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyHCNDCZVCBDTAJV-UHFFFAOYSA-N
XLogP4.94
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383030
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
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-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
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
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 121410115
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate (CID 135383529) is tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2sc(C(F)(F)F)nc2-c2cnc(C3CC3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HCNDCZVCBDTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c1-12-11-28(7-8-29(12)19(30)31-20(2,3)4)17-15(27-18(32-17)21(22,23)24)14-9-25-16(26-10-14)13-5-6-13/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135383529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).