ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

C11H15F3N4O2S — CID 114448112

IUPACethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N4O2S/c1-2-20-10(19)18-5-3-7(4-6-18)15-9-17-16-8(21-9)11(12,13)14/h7H,2-6H2,1H3,(H,15,17)
InChIKeyWPVFBMPMZFKDOE-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.59
Rot. Bonds3

About ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 114448112) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID114448112
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Nameethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N4O2S/c1-2-20-10(19)18-5-3-7(4-6-18)15-9-17-16-8(21-9)11(12,13)14/h7H,2-6H2,1H3,(H,15,17)
InChIKeyWPVFBMPMZFKDOE-UHFFFAOYSA-N
XLogP2.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate (CID 114448112) is ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is WPVFBMPMZFKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-2-20-10(19)18-5-3-7(4-6-18)15-9-17-16-8(21-9)11(12,13)14/h7H,2-6H2,1H3,(H,15,17).
What are the key properties of ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 114448112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).