3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide

C26H21N3O2S — CID 23917274

IUPAC3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C26H21N3O2S/c1-31-21-12-9-19(10-13-21)23-14-11-20(17-27)26(29-23)32-16-15-25(30)28-24-8-4-6-18-5-2-3-7-22(18)24/h2-14H,15-16H2,1H3,(H,28,30)
InChIKeyUBQVVMSCRWIGQZ-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.90
Rot. Bonds7

About 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide

3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 23917274) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID23917274
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C26H21N3O2S/c1-31-21-12-9-19(10-13-21)23-14-11-20(17-27)26(29-23)32-16-15-25(30)28-24-8-4-6-18-5-2-3-7-22(18)24/h2-14H,15-16H2,1H3,(H,28,30)
InChIKeyUBQVVMSCRWIGQZ-UHFFFAOYSA-N
XLogP5.90
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23861496
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23917303
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 45032041
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23917283
methyl 2-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23746232
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 23917274) is 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide is COc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3cccc4ccccc34)n2)cc1.
What is the InChIKey of 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is UBQVVMSCRWIGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-31-21-12-9-19(10-13-21)23-14-11-20(17-27)26(29-23)32-16-15-25(30)28-24-8-4-6-18-5-2-3-7-22(18)24/h2-14H,15-16H2,1H3,(H,28,30).
What are the key properties of 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide?
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 439.54 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 23917274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).