ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C11H14F3N3O2S — CID 133365996

IUPACethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-2-19-10(18)17-5-3-16(4-6-17)9-15-8(7-20-9)11(12,13)14/h7H,2-6H2,1H3
InChIKeyMJIPAHGFZPNBPG-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.44
Rot. Bonds2

About ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 133365996) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID133365996
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Nameethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-2-19-10(18)17-5-3-16(4-6-17)9-15-8(7-20-9)11(12,13)14/h7H,2-6H2,1H3
InChIKeyMJIPAHGFZPNBPG-UHFFFAOYSA-N
XLogP2.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 133365996) is ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MJIPAHGFZPNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-19-10(18)17-5-3-16(4-6-17)9-15-8(7-20-9)11(12,13)14/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 309.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 133365996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).