N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide

C23H19ClN4O2S — CID 23804302

IUPACN-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)CCSc2nc(-c3ccc(Cl)cc3)ccc2C#N)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-15(29)26-19-7-9-20(10-8-19)27-22(30)12-13-31-23-17(14-25)4-11-21(28-23)16-2-5-18(24)6-3-16/h2-11H,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyWWOFDPACHUXZHU-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.35
Rot. Bonds7

About N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide

N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide (PubChem CID 23804302) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
PubChem CID23804302
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)CCSc2nc(-c3ccc(Cl)cc3)ccc2C#N)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-15(29)26-19-7-9-20(10-8-19)27-22(30)12-13-31-23-17(14-25)4-11-21(28-23)16-2-5-18(24)6-3-16/h2-11H,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyWWOFDPACHUXZHU-UHFFFAOYSA-N
XLogP5.35
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23945159
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23833035
3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25047429
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
6-(4-chlorophenyl)-2-propylsulfanylpyridine-3-carbonitrile
CID 46265751
3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 23973384
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23861496
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanamide
CID 21233197
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23804381

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide (CID 23804302) is N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)CCSc2nc(-c3ccc(Cl)cc3)ccc2C#N)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is WWOFDPACHUXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-15(29)26-19-7-9-20(10-8-19)27-22(30)12-13-31-23-17(14-25)4-11-21(28-23)16-2-5-18(24)6-3-16/h2-11H,12-13H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide?
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 450.95 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 23804302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).