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

C17H19ClN3O3S- — CID 53351044

IUPACN-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1.[Cl-]
InChIInChI=1S/C17H19N3O3S.ClH/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);1H/p-1
InChIKeyZGMSKGPRVAUZCQ-UHFFFAOYSA-M
MW380.88 g/mol
LogP-1.11
Rot. Bonds5

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

N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride (PubChem CID 53351044) has the molecular formula C17H19ClN3O3S- and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride
PubChem CID53351044
Molecular FormulaC17H19ClN3O3S-
Molecular Weight380.88 g/mol
Exact Mass380.08
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1.[Cl-]
InChIInChI=1S/C17H19N3O3S.ClH/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);1H/p-1
InChIKeyZGMSKGPRVAUZCQ-UHFFFAOYSA-M
XLogP-1.11
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 5-1.11
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 chloride?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride (CID 53351044) is N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride is O=C(CSc1cccc[n+]1[O-])Nc1ccc(N2CCOCC2)cc1.[Cl-].
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride?
The InChIKey is ZGMSKGPRVAUZCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O3S.ClH/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);1H/p-1.
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride?
N-(4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide chloride has a molecular weight of 380.88 g/mol, XLogP of -1.11, 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 chloride is sourced from PubChem (CID 53351044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).