6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile

C18H19N6OS+ — CID 59239882

IUPAC6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2ccc[n+](O)c2)c(C#N)c1N1CCCCC1
InChIInChI=1S/C18H19N6OS/c1-21-15-16(23-7-3-2-4-8-23)14(10-19)18(22-17(15)20)26-12-13-6-5-9-24(25)11-13/h5-6,9,11,25H,2-4,7-8,12H2,(H2,20,22)/q+1
InChIKeyGXYZRTXYFADREK-UHFFFAOYSA-N
MW367.46 g/mol
LogP2.89
Rot. Bonds4

About 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile

6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 59239882) has the molecular formula C18H19N6OS+ and a molecular weight of 367.46 g/mol. Its IUPAC name is 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile
PubChem CID59239882
Molecular FormulaC18H19N6OS+
Molecular Weight367.46 g/mol
Exact Mass367.13
IUPAC Name6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2ccc[n+](O)c2)c(C#N)c1N1CCCCC1
InChIInChI=1S/C18H19N6OS/c1-21-15-16(23-7-3-2-4-8-23)14(10-19)18(22-17(15)20)26-12-13-6-5-9-24(25)11-13/h5-6,9,11,25H,2-4,7-8,12H2,(H2,20,22)/q+1
InChIKeyGXYZRTXYFADREK-UHFFFAOYSA-N
XLogP2.89
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile (CID 59239882) is 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2ccc[n+](O)c2)c(C#N)c1N1CCCCC1.
What is the InChIKey of 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile?
The InChIKey is GXYZRTXYFADREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N6OS/c1-21-15-16(23-7-3-2-4-8-23)14(10-19)18(22-17(15)20)26-12-13-6-5-9-24(25)11-13/h5-6,9,11,25H,2-4,7-8,12H2,(H2,20,22)/q+1.
What are the key properties of 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile?
6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 367.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 59239882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).