N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide

C12H14N3O2S+ — CID 53293964

IUPACN-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
SMILESCC[n+]1cc(NC(=O)CSc2ccccc2)on1
InChIInChI=1S/C12H13N3O2S/c1-2-15-8-12(17-14-15)13-11(16)9-18-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/p+1
InChIKeyIYOFATGNCUAFBY-UHFFFAOYSA-O
MW264.33 g/mol
LogP1.71
Rot. Bonds5

About N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide

N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide (PubChem CID 53293964) has the molecular formula C12H14N3O2S+ and a molecular weight of 264.33 g/mol. Its IUPAC name is N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
PubChem CID53293964
Molecular FormulaC12H14N3O2S+
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC NameN-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
SMILESCC[n+]1cc(NC(=O)CSc2ccccc2)on1
InChIInChI=1S/C12H13N3O2S/c1-2-15-8-12(17-14-15)13-11(16)9-18-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/p+1
InChIKeyIYOFATGNCUAFBY-UHFFFAOYSA-O
XLogP1.71
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-pyridin-2-ylsulfanylacetamide
CID 53295755
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294413
2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294661
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294671
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294651
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295885
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294054
N-[(1S)-1-phenylpropyl]-2-phenylsulfanylacetamide
CID 94013315
2-phenylsulfanyl-N-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetamide
CID 91938869
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide (CID 53293964) is N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide is CC[n+]1cc(NC(=O)CSc2ccccc2)on1.
What is the InChIKey of N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide?
The InChIKey is IYOFATGNCUAFBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O2S/c1-2-15-8-12(17-14-15)13-11(16)9-18-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/p+1.
What are the key properties of N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide?
N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide has a molecular weight of 264.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 53293964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).