1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C13H17N3O3S — CID 66470273

IUPAC1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1cnsn1
InChIInChI=1S/C13H17N3O3S/c17-12(9-7-14-20-15-9)16-10-4-2-1-3-8(10)5-6-11(16)13(18)19/h7-8,10-11H,1-6H2,(H,18,19)
InChIKeyNBCYMQQQYHGNFK-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.79
Rot. Bonds2

About 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66470273) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66470273
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1cnsn1
InChIInChI=1S/C13H17N3O3S/c17-12(9-7-14-20-15-9)16-10-4-2-1-3-8(10)5-6-11(16)13(18)19/h7-8,10-11H,1-6H2,(H,18,19)
InChIKeyNBCYMQQQYHGNFK-UHFFFAOYSA-N
XLogP1.79
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66470273) is 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1C(=O)c1cnsn1.
What is the InChIKey of 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is NBCYMQQQYHGNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-12(9-7-14-20-15-9)16-10-4-2-1-3-8(10)5-6-11(16)13(18)19/h7-8,10-11H,1-6H2,(H,18,19).
What are the key properties of 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66470273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).