methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C16H22F3N3O5S — CID 135305175

IUPACmethyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)sc1N1CCN(C(=O)OC(C)(C)C)C(CO)C1
InChIInChI=1S/C16H22F3N3O5S/c1-15(2,3)27-14(25)22-6-5-21(7-9(22)8-23)11-10(12(24)26-4)20-13(28-11)16(17,18)19/h9,23H,5-8H2,1-4H3
InChIKeyPOXXXMRCBDSUQW-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.37
Rot. Bonds3

About methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 135305175) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID135305175
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Namemethyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)sc1N1CCN(C(=O)OC(C)(C)C)C(CO)C1
InChIInChI=1S/C16H22F3N3O5S/c1-15(2,3)27-14(25)22-6-5-21(7-9(22)8-23)11-10(12(24)26-4)20-13(28-11)16(17,18)19/h9,23H,5-8H2,1-4H3
InChIKeyPOXXXMRCBDSUQW-UHFFFAOYSA-N
XLogP2.37
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US10752598, Example 14
CID 126482862
methyl 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726366
Methyl 5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726368
Methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834216
5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410057
5-[3-Methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410059
(R)-5-(4-(tert-butoxycarbonyl)-3-ethylpiperazin-1-yl)-2-(trifluoromethyl)thiazole-4-carboxylic acid
CID 121410080
5-[3-Ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410081
(R)-2-Ethyl-4-(4-methoxycarbonyl-2-trifluoromethyl-thiazol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 121410120
Methyl 5-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 121410121
5-(3-Oxo-4-morpholinyl)-2-(trifluoromethyl)-4-thiazolecarboxylic acid
CID 126482418
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 135305175) is methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(F)(F)F)sc1N1CCN(C(=O)OC(C)(C)C)C(CO)C1.
What is the InChIKey of methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is POXXXMRCBDSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O5S/c1-15(2,3)27-14(25)22-6-5-21(7-9(22)8-23)11-10(12(24)26-4)20-13(28-11)16(17,18)19/h9,23H,5-8H2,1-4H3.
What are the key properties of methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 425.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135305175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).