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

C9H13N3O2S — CID 5199888

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESNc1nnc(C2CCCCC2C(=O)O)s1
InChIInChI=1S/C9H13N3O2S/c10-9-12-11-7(15-9)5-3-1-2-4-6(5)8(13)14/h5-6H,1-4H2,(H2,10,12)(H,13,14)
InChIKeyOCGXJHZVJKDUMY-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.48
Rot. Bonds2

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

2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 5199888) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID5199888
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESNc1nnc(C2CCCCC2C(=O)O)s1
InChIInChI=1S/C9H13N3O2S/c10-9-12-11-7(15-9)5-3-1-2-4-6(5)8(13)14/h5-6H,1-4H2,(H2,10,12)(H,13,14)
InChIKeyOCGXJHZVJKDUMY-UHFFFAOYSA-N
XLogP1.48
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid (CID 5199888) is 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid is Nc1nnc(C2CCCCC2C(=O)O)s1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is OCGXJHZVJKDUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-9-12-11-7(15-9)5-3-1-2-4-6(5)8(13)14/h5-6H,1-4H2,(H2,10,12)(H,13,14).
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid?
2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5199888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).