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

C12H18N4O2S — CID 86692764

IUPAC1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid
SMILESCc1nsc(N2CCC(N3CCC3C(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O2S/c1-8-13-12(19-14-8)15-5-2-9(3-6-15)16-7-4-10(16)11(17)18/h9-10H,2-7H2,1H3,(H,17,18)
InChIKeyGCBUNZYEJZPIAE-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.97
Rot. Bonds3

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

1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid (PubChem CID 86692764) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid
PubChem CID86692764
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid
SMILESCc1nsc(N2CCC(N3CCC3C(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O2S/c1-8-13-12(19-14-8)15-5-2-9(3-6-15)16-7-4-10(16)11(17)18/h9-10H,2-7H2,1H3,(H,17,18)
InChIKeyGCBUNZYEJZPIAE-UHFFFAOYSA-N
XLogP0.97
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid (CID 86692764) is 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid is Cc1nsc(N2CCC(N3CCC3C(=O)O)CC2)n1.
What is the InChIKey of 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid?
The InChIKey is GCBUNZYEJZPIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-8-13-12(19-14-8)15-5-2-9(3-6-15)16-7-4-10(16)11(17)18/h9-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid?
1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 86692764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).