ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C19H22F3N5O3S — CID 34184949

IUPACethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C19H22F3N5O3S/c1-2-30-17(29)9-14-12-31-18(24-14)25-16(28)11-26-5-7-27(8-6-26)15-4-3-13(10-23-15)19(20,21)22/h3-4,10,12H,2,5-9,11H2,1H3,(H,24,25,28)
InChIKeyIIUILIQKJJYTTB-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 34184949) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID34184949
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Nameethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C19H22F3N5O3S/c1-2-30-17(29)9-14-12-31-18(24-14)25-16(28)11-26-5-7-27(8-6-26)15-4-3-13(10-23-15)19(20,21)22/h3-4,10,12H,2,5-9,11H2,1H3,(H,24,25,28)
InChIKeyIIUILIQKJJYTTB-UHFFFAOYSA-N
XLogP2.42
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 34184949) is ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IIUILIQKJJYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3S/c1-2-30-17(29)9-14-12-31-18(24-14)25-16(28)11-26-5-7-27(8-6-26)15-4-3-13(10-23-15)19(20,21)22/h3-4,10,12H,2,5-9,11H2,1H3,(H,24,25,28).
What are the key properties of ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 457.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 34184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).