ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate

C18H20F3N3O3S — CID 71796373

IUPACethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1
InChIInChI=1S/C18H20F3N3O3S/c1-2-27-15(26)7-6-14(25)23-8-10-24(11-9-23)17-22-16-12(18(19,20)21)4-3-5-13(16)28-17/h3-5H,2,6-11H2,1H3
InChIKeyNIIBWZZAZCVGPJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.31
Rot. Bonds5

About ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate

ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate (PubChem CID 71796373) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate
PubChem CID71796373
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Nameethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1
InChIInChI=1S/C18H20F3N3O3S/c1-2-27-15(26)7-6-14(25)23-8-10-24(11-9-23)17-22-16-12(18(19,20)21)4-3-5-13(16)28-17/h3-5H,2,6-11H2,1H3
InChIKeyNIIBWZZAZCVGPJ-UHFFFAOYSA-N
XLogP3.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate (CID 71796373) is ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate?
The InChIKey is NIIBWZZAZCVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-2-27-15(26)7-6-14(25)23-8-10-24(11-9-23)17-22-16-12(18(19,20)21)4-3-5-13(16)28-17/h3-5H,2,6-11H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate?
ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate has a molecular weight of 415.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]butanoate is sourced from PubChem (CID 71796373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).