5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C16H22F3N3O4S — CID 121410080

IUPAC5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3N3O4S/c1-5-9-8-21(6-7-22(9)14(25)26-15(2,3)4)11-10(12(23)24)20-13(27-11)16(17,18)19/h9H,5-8H2,1-4H3,(H,23,24)/t9-/m1/s1
InChIKeySRYGOTRISHOMAK-SECBINFHSA-N
MW409.43 g/mol
LogP3.70
Rot. Bonds3

About 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 121410080) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID121410080
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3N3O4S/c1-5-9-8-21(6-7-22(9)14(25)26-15(2,3)4)11-10(12(23)24)20-13(27-11)16(17,18)19/h9H,5-8H2,1-4H3,(H,23,24)/t9-/m1/s1
InChIKeySRYGOTRISHOMAK-SECBINFHSA-N
XLogP3.70
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 121410080) is 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is CC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is SRYGOTRISHOMAK-SECBINFHSA-N. The full InChI is InChI=1S/C16H22F3N3O4S/c1-5-9-8-21(6-7-22(9)14(25)26-15(2,3)4)11-10(12(23)24)20-13(27-11)16(17,18)19/h9H,5-8H2,1-4H3,(H,23,24)/t9-/m1/s1.
What are the key properties of 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121410080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).