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

C11H13F3N4O3S — CID 122101924

IUPAC5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H13F3N4O3S/c1-5-2-6(7(19)20)4-18(3-5)10(21)15-9-17-16-8(22-9)11(12,13)14/h5-6H,2-4H2,1H3,(H,19,20)(H,15,17,21)
InChIKeySAMXRGJUAQJAAI-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.13
Rot. Bonds2

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

5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122101924) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122101924
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H13F3N4O3S/c1-5-2-6(7(19)20)4-18(3-5)10(21)15-9-17-16-8(22-9)11(12,13)14/h5-6H,2-4H2,1H3,(H,19,20)(H,15,17,21)
InChIKeySAMXRGJUAQJAAI-UHFFFAOYSA-N
XLogP2.13
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102165
1-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102928
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 86987803
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3738935
1-acetyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 132846571
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103218
1-[(5-methoxy-1,3-thiazol-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103065
4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 20629112
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103223
5-methyl-1-(1,1,1-trifluoropropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122103139

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122101924) is 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SAMXRGJUAQJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3S/c1-5-2-6(7(19)20)4-18(3-5)10(21)15-9-17-16-8(22-9)11(12,13)14/h5-6H,2-4H2,1H3,(H,19,20)(H,15,17,21).
What are the key properties of 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122101924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).