2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

C24H20N5O2S+ — CID 53294130

IUPAC2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c[n+](C)no3)c2C#N)cc1
InChIInChI=1S/C24H19N5O2S/c1-16-8-10-17(11-9-16)19-12-21(18-6-4-3-5-7-18)26-24(20(19)13-25)32-15-22(30)27-23-14-29(2)28-31-23/h3-12,14H,15H2,1-2H3/p+1
InChIKeyIIMHNXSUSTXXRE-UHFFFAOYSA-O
MW442.52 g/mol
LogP4.14
Rot. Bonds6

About 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294130) has the molecular formula C24H20N5O2S+ and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294130
Molecular FormulaC24H20N5O2S+
Molecular Weight442.52 g/mol
Exact Mass442.13
IUPAC Name2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c[n+](C)no3)c2C#N)cc1
InChIInChI=1S/C24H19N5O2S/c1-16-8-10-17(11-9-16)19-12-21(18-6-4-3-5-7-18)26-24(20(19)13-25)32-15-22(30)27-23-14-29(2)28-31-23/h3-12,14H,15H2,1-2H3/p+1
InChIKeyIIMHNXSUSTXXRE-UHFFFAOYSA-O
XLogP4.14
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294148
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005237
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3127787
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 1405540
(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294111
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3165662
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3122398
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 3165371

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53294130) is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c[n+](C)no3)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is IIMHNXSUSTXXRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N5O2S/c1-16-8-10-17(11-9-16)19-12-21(18-6-4-3-5-7-18)26-24(20(19)13-25)32-15-22(30)27-23-14-29(2)28-31-23/h3-12,14H,15H2,1-2H3/p+1.
What are the key properties of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 442.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).