2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

C15H18N5O3S+ — CID 53295873

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCOCC[n+]1cc(NC(=O)CSc2nc(C)cc(C)c2C#N)on1
InChIInChI=1S/C15H17N5O3S/c1-10-6-11(2)17-15(12(10)7-16)24-9-13(21)18-14-8-20(19-23-14)4-5-22-3/h6,8H,4-5,9H2,1-3H3/p+1
InChIKeyUABWIAXUCIYYNP-UHFFFAOYSA-O
MW348.41 g/mol
LogP1.22
Rot. Bonds7

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53295873) has the molecular formula C15H18N5O3S+ and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53295873
Molecular FormulaC15H18N5O3S+
Molecular Weight348.41 g/mol
Exact Mass348.11
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCOCC[n+]1cc(NC(=O)CSc2nc(C)cc(C)c2C#N)on1
InChIInChI=1S/C15H17N5O3S/c1-10-6-11(2)17-15(12(10)7-16)24-9-13(21)18-14-8-20(19-23-14)4-5-22-3/h6,8H,4-5,9H2,1-3H3/p+1
InChIKeyUABWIAXUCIYYNP-UHFFFAOYSA-O
XLogP1.22
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295663
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295889
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295173
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295671
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295683
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295635
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294579
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-pyridin-2-ylsulfanylacetamide
CID 53295755
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53295873) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is COCC[n+]1cc(NC(=O)CSc2nc(C)cc(C)c2C#N)on1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is UABWIAXUCIYYNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N5O3S/c1-10-6-11(2)17-15(12(10)7-16)24-9-13(21)18-14-8-20(19-23-14)4-5-22-3/h6,8H,4-5,9H2,1-3H3/p+1.
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 348.41 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53295873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).