2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 53212659

IUPAC2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cc(=O)nc2sc(N3CCCCCC3)nn12
InChIInChI=1S/C12H14N4O3S/c17-9-7-8(10(18)19)16-11(13-9)20-12(14-16)15-5-3-1-2-4-6-15/h7H,1-6H2,(H,18,19)
InChIKeyAAIOLEINIQFIFC-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.23
Rot. Bonds2

About 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid

2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid (PubChem CID 53212659) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
PubChem CID53212659
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cc(=O)nc2sc(N3CCCCCC3)nn12
InChIInChI=1S/C12H14N4O3S/c17-9-7-8(10(18)19)16-11(13-9)20-12(14-16)15-5-3-1-2-4-6-15/h7H,1-6H2,(H,18,19)
InChIKeyAAIOLEINIQFIFC-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 12899671
7-oxo-2-pyrrolidin-1-yl-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 12899672
2-(2,5-Dimethylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 21163774
5-Oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylic acid
CID 70572971
2-(dimethylamino)-7-oxo-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 53212654
2-(diethylamino)-7-oxo-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 53212655
7-oxo-2-piperidin-1-yl-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 53212656
2-(4-methylpiperidin-1-yl)-7-oxo-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
CID 53212658

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid (CID 53212659) is 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid is O=C(O)c1cc(=O)nc2sc(N3CCCCCC3)nn12.
What is the InChIKey of 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
The InChIKey is AAIOLEINIQFIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-9-7-8(10(18)19)16-11(13-9)20-12(14-16)15-5-3-1-2-4-6-15/h7H,1-6H2,(H,18,19).
What are the key properties of 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53212659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).