N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H19N3O3S — CID 2341316

IUPACN-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H19N3O3S/c21-16(13-24-17-3-1-2-8-20(17)22)18-14-4-6-15(7-5-14)19-9-11-23-12-10-19/h1-8H,9-13H2,(H,18,21)
InChIKeyAYDUPCCWRUUAEP-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.89
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341316) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341316
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H19N3O3S/c21-16(13-24-17-3-1-2-8-20(17)22)18-14-4-6-15(7-5-14)19-9-11-23-12-10-19/h1-8H,9-13H2,(H,18,21)
InChIKeyAYDUPCCWRUUAEP-UHFFFAOYSA-N
XLogP1.89
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341316) is N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is AYDUPCCWRUUAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-16(13-24-17-3-1-2-8-20(17)22)18-14-4-6-15(7-5-14)19-9-11-23-12-10-19/h1-8H,9-13H2,(H,18,21).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 345.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).