ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate

C17H17F3N4O3S — CID 11582388

IUPACethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C17H17F3N4O3S/c1-2-27-15(26)13-21-22-16(28-13)24-9-7-23(8-10-24)14(25)11-5-3-4-6-12(11)17(18,19)20/h3-6H,2,7-10H2,1H3
InChIKeyVJVFXIYJJQCDPT-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.70
Rot. Bonds4

About ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 11582388) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID11582388
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Nameethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C17H17F3N4O3S/c1-2-27-15(26)13-21-22-16(28-13)24-9-7-23(8-10-24)14(25)11-5-3-4-6-12(11)17(18,19)20/h3-6H,2,7-10H2,1H3
InChIKeyVJVFXIYJJQCDPT-UHFFFAOYSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate (CID 11582388) is ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is VJVFXIYJJQCDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-2-27-15(26)13-21-22-16(28-13)24-9-7-23(8-10-24)14(25)11-5-3-4-6-12(11)17(18,19)20/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 11582388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).