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

C11H17N3O2S — CID 83213695

IUPAC1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nsc(NC2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7-12-10(17-14-7)13-8-5-3-4-6-11(8,2)9(15)16/h8H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyJSQPATIIIJDMCE-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.29
Rot. Bonds3

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

1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 83213695) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID83213695
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nsc(NC2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7-12-10(17-14-7)13-8-5-3-4-6-11(8,2)9(15)16/h8H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyJSQPATIIIJDMCE-UHFFFAOYSA-N
XLogP2.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid (CID 83213695) is 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid is Cc1nsc(NC2CCCCC2(C)C(=O)O)n1.
What is the InChIKey of 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is JSQPATIIIJDMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-12-10(17-14-7)13-8-5-3-4-6-11(8,2)9(15)16/h8H,3-6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid?
1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).