2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate

C12H16F3N3O2S — CID 65173624

IUPAC2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nc(CN2CCN(C(=O)OCC(F)(F)F)CC2)cs1
InChIInChI=1S/C12H16F3N3O2S/c1-9-16-10(7-21-9)6-17-2-4-18(5-3-17)11(19)20-8-12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyNNKMCJIHUMIDCO-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.27
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate

2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 65173624) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID65173624
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nc(CN2CCN(C(=O)OCC(F)(F)F)CC2)cs1
InChIInChI=1S/C12H16F3N3O2S/c1-9-16-10(7-21-9)6-17-2-4-18(5-3-17)11(19)20-8-12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyNNKMCJIHUMIDCO-UHFFFAOYSA-N
XLogP2.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate (CID 65173624) is 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate is Cc1nc(CN2CCN(C(=O)OCC(F)(F)F)CC2)cs1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NNKMCJIHUMIDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-9-16-10(7-21-9)6-17-2-4-18(5-3-17)11(19)20-8-12(13,14)15/h7H,2-6,8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 65173624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).