methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C10H12F3N3O2S — CID 145121540

IUPACmethyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)sc1N1CCNCC1
InChIInChI=1S/C10H12F3N3O2S/c1-18-8(17)6-7(16-4-2-14-3-5-16)19-9(15-6)10(11,12)13/h14H,2-5H2,1H3
InChIKeyRDDQYRPLENUHCB-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.36
Rot. Bonds2

About methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 145121540) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID145121540
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Namemethyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)sc1N1CCNCC1
InChIInChI=1S/C10H12F3N3O2S/c1-18-8(17)6-7(16-4-2-14-3-5-16)19-9(15-6)10(11,12)13/h14H,2-5H2,1H3
InChIKeyRDDQYRPLENUHCB-UHFFFAOYSA-N
XLogP1.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 145121540) is methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(F)(F)F)sc1N1CCNCC1.
What is the InChIKey of methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RDDQYRPLENUHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-18-8(17)6-7(16-4-2-14-3-5-16)19-9(15-6)10(11,12)13/h14H,2-5H2,1H3.
What are the key properties of methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145121540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).