6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one

C22H32ClNOS — CID 144758098

IUPAC6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1CCC(c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O
InChIInChI=1S/C22H32ClNOS/c1-6-7-18-10-13-20(17-8-11-19(23)12-9-17)24(22(18)25)21(15(2)3)14-26-16(4)5/h6,8-9,11-12,15-16,18,20-21H,1,7,10,13-14H2,2-5H3
InChIKeyMWIIMQBQKROFJD-UHFFFAOYSA-N
MW394.02 g/mol
LogP6.36
Rot. Bonds8

About 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one

6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 144758098) has the molecular formula C22H32ClNOS and a molecular weight of 394.02 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
PubChem CID144758098
Molecular FormulaC22H32ClNOS
Molecular Weight394.02 g/mol
Exact Mass393.19
IUPAC Name6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1CCC(c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O
InChIInChI=1S/C22H32ClNOS/c1-6-7-18-10-13-20(17-8-11-19(23)12-9-17)24(22(18)25)21(15(2)3)14-26-16(4)5/h6,8-9,11-12,15-16,18,20-21H,1,7,10,13-14H2,2-5H3
InChIKeyMWIIMQBQKROFJD-UHFFFAOYSA-N
XLogP6.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.02
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (CID 144758098) is 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one is C=CCC1CCC(c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O.
What is the InChIKey of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
The InChIKey is MWIIMQBQKROFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNOS/c1-6-7-18-10-13-20(17-8-11-19(23)12-9-17)24(22(18)25)21(15(2)3)14-26-16(4)5/h6,8-9,11-12,15-16,18,20-21H,1,7,10,13-14H2,2-5H3.
What are the key properties of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 394.02 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 144758098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).