5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid

C15H20N4O3S — CID 122106999

IUPAC5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCCCc1cc(=O)n2nc(N3CC(C)CC(C(=O)O)C3)sc2n1
InChIInChI=1S/C15H20N4O3S/c1-3-4-11-6-12(20)19-14(16-11)23-15(17-19)18-7-9(2)5-10(8-18)13(21)22/h6,9-10H,3-5,7-8H2,1-2H3,(H,21,22)
InChIKeyAFDDUEGLXJTGNH-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.65
Rot. Bonds4

About 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid

5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 122106999) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID122106999
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCCCc1cc(=O)n2nc(N3CC(C)CC(C(=O)O)C3)sc2n1
InChIInChI=1S/C15H20N4O3S/c1-3-4-11-6-12(20)19-14(16-11)23-15(17-19)18-7-9(2)5-10(8-18)13(21)22/h6,9-10H,3-5,7-8H2,1-2H3,(H,21,22)
InChIKeyAFDDUEGLXJTGNH-UHFFFAOYSA-N
XLogP1.65
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid (CID 122106999) is 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid is CCCc1cc(=O)n2nc(N3CC(C)CC(C(=O)O)C3)sc2n1.
What is the InChIKey of 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is AFDDUEGLXJTGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-4-11-6-12(20)19-14(16-11)23-15(17-19)18-7-9(2)5-10(8-18)13(21)22/h6,9-10H,3-5,7-8H2,1-2H3,(H,21,22).
What are the key properties of 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 336.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122106999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).