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

C12H14N4O3S — CID 20886486

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)O)C3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-7-5-9(17)16-11(13-7)20-12(14-16)15-4-2-3-8(6-15)10(18)19/h5,8H,2-4,6H2,1H3,(H,18,19)
InChIKeyBCBJVORRAOXRFY-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.76
Rot. Bonds2

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

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 20886486) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID20886486
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)O)C3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-7-5-9(17)16-11(13-7)20-12(14-16)15-4-2-3-8(6-15)10(18)19/h5,8H,2-4,6H2,1H3,(H,18,19)
InChIKeyBCBJVORRAOXRFY-UHFFFAOYSA-N
XLogP0.76
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-Methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 122176206
ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
CID 9444835
ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
CID 9444837
2-[3-(Hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24241145
Ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
CID 24506621
1-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylic acid
CID 43440736
1-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440791
1-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440832
1-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440922
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513492
2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513493
1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 53212880

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid (CID 20886486) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid is Cc1cc(=O)n2nc(N3CCCC(C(=O)O)C3)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is BCBJVORRAOXRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-5-9(17)16-11(13-7)20-12(14-16)15-4-2-3-8(6-15)10(18)19/h5,8H,2-4,6H2,1H3,(H,18,19).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 20886486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).