N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H16N2O3S — CID 2341255

IUPACN-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H16N2O3S/c1-20-13-7-5-12(6-8-13)10-16-14(18)11-21-15-4-2-3-9-17(15)19/h2-9H,10-11H2,1H3,(H,16,18)
InChIKeyZAMUUPZMTSCMDQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.74
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341255) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341255
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H16N2O3S/c1-20-13-7-5-12(6-8-13)10-16-14(18)11-21-15-4-2-3-9-17(15)19/h2-9H,10-11H2,1H3,(H,16,18)
InChIKeyZAMUUPZMTSCMDQ-UHFFFAOYSA-N
XLogP1.74
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341255) is N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is COc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is ZAMUUPZMTSCMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-13-7-5-12(6-8-13)10-16-14(18)11-21-15-4-2-3-9-17(15)19/h2-9H,10-11H2,1H3,(H,16,18).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 304.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).