1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid

C11H13F3N4O3S — CID 122087159

IUPAC1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2nnc(CC(F)(F)F)s2)C1
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)4-7-16-17-9(22-7)15-10(21)18-3-1-2-6(5-18)8(19)20/h6H,1-5H2,(H,19,20)(H,15,17,21)
InChIKeyQFMKGDKNSPJMNF-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.97
Rot. Bonds3

About 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid

1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122087159) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122087159
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2nnc(CC(F)(F)F)s2)C1
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)4-7-16-17-9(22-7)15-10(21)18-3-1-2-6(5-18)8(19)20/h6H,1-5H2,(H,19,20)(H,15,17,21)
InChIKeyQFMKGDKNSPJMNF-UHFFFAOYSA-N
XLogP1.97
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
tert-butyl (3R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylate
CID 129380197
tert-butyl (3S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylate
CID 129380196
1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122077497
1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079659
N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 127499950
1-(thieno[3,2-d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122084976
(3R)-1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81119979
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 106262326
(3S)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81126323

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122087159) is 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2nnc(CC(F)(F)F)s2)C1.
What is the InChIKey of 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is QFMKGDKNSPJMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3S/c12-11(13,14)4-7-16-17-9(22-7)15-10(21)18-3-1-2-6(5-18)8(19)20/h6H,1-5H2,(H,19,20)(H,15,17,21).
What are the key properties of 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122087159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).