6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid

C13H19N3O2S — CID 106325986

IUPAC6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCN2CCSCC2)n1
InChIInChI=1S/C13H19N3O2S/c17-13(18)12-3-1-2-11(15-12)10-14-4-5-16-6-8-19-9-7-16/h1-3,14H,4-10H2,(H,17,18)
InChIKeyZIRXMLJKBSLIBI-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.92
Rot. Bonds6

About 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid

6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106325986) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106325986
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCN2CCSCC2)n1
InChIInChI=1S/C13H19N3O2S/c17-13(18)12-3-1-2-11(15-12)10-14-4-5-16-6-8-19-9-7-16/h1-3,14H,4-10H2,(H,17,18)
InChIKeyZIRXMLJKBSLIBI-UHFFFAOYSA-N
XLogP0.92
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(thian-4-ylmethylamino)methyl]pyridine-2-carboxylic acid
CID 106904943
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[(methylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 84676608
6-[(2-phenoxyethylamino)methyl]pyridine-2-carboxylic acid
CID 106904547
6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904670
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
6-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904472
N-(2,6-difluorophenyl)-2-(2-thiomorpholin-4-ylethylamino)acetamide
CID 106325135
6-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]pyridine-2-carboxylic acid
CID 106904990
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
6-[[(2-methylcyclopropyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904960

Frequently Asked Questions

What is the IUPAC name of 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid (CID 106325986) is 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCCN2CCSCC2)n1.
What is the InChIKey of 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is ZIRXMLJKBSLIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-13(18)12-3-1-2-11(15-12)10-14-4-5-16-6-8-19-9-7-16/h1-3,14H,4-10H2,(H,17,18).
What are the key properties of 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid?
6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106325986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).