N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H22N2O2S — CID 2341621

IUPACN-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1cccc[n+]1[O-])C1CCCCC1
InChIInChI=1S/C15H22N2O2S/c1-2-16(13-8-4-3-5-9-13)14(18)12-20-15-10-6-7-11-17(15)19/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChIKeyJGBJXHGXVOUXBT-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.59
Rot. Bonds5

About N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341621) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341621
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1cccc[n+]1[O-])C1CCCCC1
InChIInChI=1S/C15H22N2O2S/c1-2-16(13-8-4-3-5-9-13)14(18)12-20-15-10-6-7-11-17(15)19/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChIKeyJGBJXHGXVOUXBT-UHFFFAOYSA-N
XLogP2.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 2063326
CID 2063326
CID 2303967
CID 2303967
CID 2342281
CID 2342281
CID 2342406
CID 2342406
CID 2342408
CID 2342408
CID 2342507
CID 2342507
CID 2413718
CID 2413718
CID 4878299
CID 4878299
CID 5060029
CID 5060029
CID 9533791
CID 9533791
CID 16312597
CID 16312597
CID 592408
CID 592408

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341621) is N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCN(C(=O)CSc1cccc[n+]1[O-])C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is JGBJXHGXVOUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-16(13-8-4-3-5-9-13)14(18)12-20-15-10-6-7-11-17(15)19/h6-7,10-11,13H,2-5,8-9,12H2,1H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 294.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).