2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide

C25H28ClN3O2S2 — CID 166691116

IUPAC2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide
SMILESCC(C)SCCN1C(=O)C(CC(=O)NSc2ccc(C#N)cc2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN3O2S2/c1-17(2)32-14-13-29-23(19-5-8-21(26)9-6-19)12-7-20(25(29)31)15-24(30)28-33-22-10-3-18(16-27)4-11-22/h3-6,8-11,17,20,23H,7,12-15H2,1-2H3,(H,28,30)
InChIKeyRYLTWFWYTRXCNA-UHFFFAOYSA-N
MW502.11 g/mol
LogP5.85
Rot. Bonds9

About 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide

2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide (PubChem CID 166691116) has the molecular formula C25H28ClN3O2S2 and a molecular weight of 502.11 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide
PubChem CID166691116
Molecular FormulaC25H28ClN3O2S2
Molecular Weight502.11 g/mol
Exact Mass501.13
IUPAC Name2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide
SMILESCC(C)SCCN1C(=O)C(CC(=O)NSc2ccc(C#N)cc2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN3O2S2/c1-17(2)32-14-13-29-23(19-5-8-21(26)9-6-19)12-7-20(25(29)31)15-24(30)28-33-22-10-3-18(16-27)4-11-22/h3-6,8-11,17,20,23H,7,12-15H2,1-2H3,(H,28,30)
InChIKeyRYLTWFWYTRXCNA-UHFFFAOYSA-N
XLogP5.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.11
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide (CID 166691116) is 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide is CC(C)SCCN1C(=O)C(CC(=O)NSc2ccc(C#N)cc2)CCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide?
The InChIKey is RYLTWFWYTRXCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S2/c1-17(2)32-14-13-29-23(19-5-8-21(26)9-6-19)12-7-20(25(29)31)15-24(30)28-33-22-10-3-18(16-27)4-11-22/h3-6,8-11,17,20,23H,7,12-15H2,1-2H3,(H,28,30).
What are the key properties of 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide?
2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide has a molecular weight of 502.11 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]-N-(4-cyanophenyl)sulfanylacetamide is sourced from PubChem (CID 166691116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).