4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile

C23H27N3OS2 — CID 143698890

IUPAC4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile
SMILESCC/C=C(\c1ccc(SO)c(NSC)c1)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27N3OS2/c1-3-4-22(20-9-10-23(29-27)21(15-20)25-28-2)26-13-11-19(12-14-26)18-7-5-17(16-24)6-8-18/h4-10,15,19,25,27H,3,11-14H2,1-2H3/b22-4+
InChIKeyYOEYJUAFDJMEKV-LKNXVUQUSA-N
MW425.62 g/mol
LogP6.44
Rot. Bonds7

About 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile

4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile (PubChem CID 143698890) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile
PubChem CID143698890
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile
SMILESCC/C=C(\c1ccc(SO)c(NSC)c1)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27N3OS2/c1-3-4-22(20-9-10-23(29-27)21(15-20)25-28-2)26-13-11-19(12-14-26)18-7-5-17(16-24)6-8-18/h4-10,15,19,25,27H,3,11-14H2,1-2H3/b22-4+
InChIKeyYOEYJUAFDJMEKV-LKNXVUQUSA-N
XLogP6.44
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile (CID 143698890) is 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile is CC/C=C(\c1ccc(SO)c(NSC)c1)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile?
The InChIKey is YOEYJUAFDJMEKV-LKNXVUQUSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-3-4-22(20-9-10-23(29-27)21(15-20)25-28-2)26-13-11-19(12-14-26)18-7-5-17(16-24)6-8-18/h4-10,15,19,25,27H,3,11-14H2,1-2H3/b22-4+.
What are the key properties of 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile?
4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile has a molecular weight of 425.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 143698890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).