1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid

C13H21N3O2S — CID 104595739

IUPAC1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid
SMILESCC(C)(C)c1nsc(N2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C13H21N3O2S/c1-12(2,3)9-14-11(19-15-9)16-8-6-5-7-13(16,4)10(17)18/h5-8H2,1-4H3,(H,17,18)
InChIKeyTWURAUMUCYMWSF-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.67
Rot. Bonds2

About 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid

1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595739) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595739
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid
SMILESCC(C)(C)c1nsc(N2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C13H21N3O2S/c1-12(2,3)9-14-11(19-15-9)16-8-6-5-7-13(16,4)10(17)18/h5-8H2,1-4H3,(H,17,18)
InChIKeyTWURAUMUCYMWSF-UHFFFAOYSA-N
XLogP2.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid (CID 104595739) is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid is CC(C)(C)c1nsc(N2CCCCC2(C)C(=O)O)n1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is TWURAUMUCYMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-12(2,3)9-14-11(19-15-9)16-8-6-5-7-13(16,4)10(17)18/h5-8H2,1-4H3,(H,17,18).
What are the key properties of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid?
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).