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

C25H22N5O4S+ — CID 53294148

IUPAC2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c[n+](C)no3)c2C#N)c1OC
InChIInChI=1S/C25H21N5O4S/c1-30-14-23(34-29-30)28-22(31)15-35-25-19(13-26)18(12-20(27-25)16-8-5-4-6-9-16)17-10-7-11-21(32-2)24(17)33-3/h4-12,14H,15H2,1-3H3/p+1
InChIKeyZFIYLQJMPQHEFA-UHFFFAOYSA-O
MW488.55 g/mol
LogP3.85
Rot. Bonds8

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

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294148) has the molecular formula C25H22N5O4S+ and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294148
Molecular FormulaC25H22N5O4S+
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Name2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c[n+](C)no3)c2C#N)c1OC
InChIInChI=1S/C25H21N5O4S/c1-30-14-23(34-29-30)28-22(31)15-35-25-19(13-26)18(12-20(27-25)16-8-5-4-6-9-16)17-10-7-11-21(32-2)24(17)33-3/h4-12,14H,15H2,1-3H3/p+1
InChIKeyZFIYLQJMPQHEFA-UHFFFAOYSA-O
XLogP3.85
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295671
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294130
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270216
4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23804293
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4137354
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23833028
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917236
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23804287
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53294148) is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is COc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c[n+](C)no3)c2C#N)c1OC.
What is the InChIKey of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is ZFIYLQJMPQHEFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N5O4S/c1-30-14-23(34-29-30)28-22(31)15-35-25-19(13-26)18(12-20(27-25)16-8-5-4-6-9-16)17-10-7-11-21(32-2)24(17)33-3/h4-12,14H,15H2,1-3H3/p+1.
What are the key properties of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 488.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).