4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid

C13H15N3O2S — CID 82904975

IUPAC4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESCc1cc(N2CCSCC2C(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C13H15N3O2S/c1-8-5-11(10(6-14)9(2)15-8)16-3-4-19-7-12(16)13(17)18/h5,12H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyZTFIRASURFXZAC-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.58
Rot. Bonds2

About 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid

4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904975) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
PubChem CID82904975
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESCc1cc(N2CCSCC2C(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C13H15N3O2S/c1-8-5-11(10(6-14)9(2)15-8)16-3-4-19-7-12(16)13(17)18/h5,12H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyZTFIRASURFXZAC-UHFFFAOYSA-N
XLogP1.58
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 81061191
1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidine-2-carboxylic acid
CID 81050172
1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid
CID 81060800
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 81060702
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81051197
ethyl 1-(3-cyano-2,6-dimethyl-4-pyridinyl)pyrrolidine-2-carboxylate
CID 81060455
4-(3,6-dimethylpyrazin-2-yl)thiomorpholine-3-carboxylic acid
CID 82904167
4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396507
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
CID 81050038
3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
CID 81049314
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 107269409

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid (CID 82904975) is 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid is Cc1cc(N2CCSCC2C(=O)O)c(C#N)c(C)n1.
What is the InChIKey of 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid?
The InChIKey is ZTFIRASURFXZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-5-11(10(6-14)9(2)15-8)16-3-4-19-7-12(16)13(17)18/h5,12H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid?
4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).