3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid

C13H21N3O2S — CID 65270882

IUPAC3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nsc(NC2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)11-15-12(19-16-11)14-9-6-4-5-8(7-9)10(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyDSDYFHRNLSLMMH-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.89
Rot. Bonds3

About 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid

3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 65270882) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID65270882
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nsc(NC2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)11-15-12(19-16-11)14-9-6-4-5-8(7-9)10(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyDSDYFHRNLSLMMH-UHFFFAOYSA-N
XLogP2.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid (CID 65270882) is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid is CC(C)(C)c1nsc(NC2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DSDYFHRNLSLMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)11-15-12(19-16-11)14-9-6-4-5-8(7-9)10(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65270882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).