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

C10H12F3N3O2S — CID 107305884

IUPACmethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-18-7(17)6-3-2-4-16(5-6)9-14-8(15-19-9)10(11,12)13/h6H,2-5H2,1H3
InChIKeyBLRXXMUFCUHFFF-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.95
Rot. Bonds2

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

methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate (PubChem CID 107305884) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate
PubChem CID107305884
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Namemethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-18-7(17)6-3-2-4-16(5-6)9-14-8(15-19-9)10(11,12)13/h6H,2-5H2,1H3
InChIKeyBLRXXMUFCUHFFF-UHFFFAOYSA-N
XLogP1.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304253
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
CID 107304307
3-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304332
3-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304333
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304334
Ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate
CID 107305857
Ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate
CID 107305859
Methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate
CID 107305861
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carbaldehyde
CID 107305986
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]acetic acid
CID 113943877
5-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 122106543
3-Methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 65268012

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate (CID 107305884) is methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate?
The InChIKey is BLRXXMUFCUHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-18-7(17)6-3-2-4-16(5-6)9-14-8(15-19-9)10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate?
methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylate is sourced from PubChem (CID 107305884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).