ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

C17H18F3N3O2S — CID 122476968

IUPACethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C17H18F3N3O2S/c1-2-25-15(24)14-11-26-16(21-14)23-9-7-22(8-10-23)13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,2,7-10H2,1H3
InChIKeyDCOSAQXJBFVGPZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.67
Rot. Bonds4

About ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 122476968) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID122476968
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C17H18F3N3O2S/c1-2-25-15(24)14-11-26-16(21-14)23-9-7-22(8-10-23)13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,2,7-10H2,1H3
InChIKeyDCOSAQXJBFVGPZ-UHFFFAOYSA-N
XLogP3.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 122476968) is ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DCOSAQXJBFVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-2-25-15(24)14-11-26-16(21-14)23-9-7-22(8-10-23)13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 385.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).