(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate

C23H17N5O2S — CID 53294111

IUPAC(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESC[n+]1cc(/N=C(/[O-])CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)on1
InChIInChI=1S/C23H17N5O2S/c1-28-14-22(30-27-28)26-21(29)15-31-23-19(13-24)18(16-8-4-2-5-9-16)12-20(25-23)17-10-6-3-7-11-17/h2-12,14H,15H2,1H3
InChIKeyKDDXTETYNFGKKU-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.28
Rot. Bonds6

About (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294111) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294111
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESC[n+]1cc(/N=C(/[O-])CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)on1
InChIInChI=1S/C23H17N5O2S/c1-28-14-22(30-27-28)26-21(29)15-31-23-19(13-24)18(16-8-4-2-5-9-16)12-20(25-23)17-10-6-3-7-11-17/h2-12,14H,15H2,1H3
InChIKeyKDDXTETYNFGKKU-UHFFFAOYSA-N
XLogP3.28
TPSA102.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
CID 53294488
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294130
(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
CID 53295892
(1E)-2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294832
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294148
(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295178
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 3165371
(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295172
(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53277488

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53294111) is (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is C[n+]1cc(/N=C(/[O-])CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)on1.
What is the InChIKey of (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is KDDXTETYNFGKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-28-14-22(30-27-28)26-21(29)15-31-23-19(13-24)18(16-8-4-2-5-9-16)12-20(25-23)17-10-6-3-7-11-17/h2-12,14H,15H2,1H3.
What are the key properties of (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 427.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).