4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one

C23H24Cl2N2OS — CID 54191100

IUPAC4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCC(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C23H24Cl2N2OS/c1-26-10-8-16(9-11-26)19-5-3-2-4-17(19)14-22-23(28)27(12-13-29-22)18-6-7-20(24)21(25)15-18/h2-7,14-16H,8-13H2,1H3
InChIKeyPIOPUWDFZCCCFF-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.92
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one

4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 54191100) has the molecular formula C23H24Cl2N2OS and a molecular weight of 447.43 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID54191100
Molecular FormulaC23H24Cl2N2OS
Molecular Weight447.43 g/mol
Exact Mass446.10
IUPAC Name4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCC(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C23H24Cl2N2OS/c1-26-10-8-16(9-11-26)19-5-3-2-4-17(19)14-22-23(28)27(12-13-29-22)18-6-7-20(24)21(25)15-18/h2-7,14-16H,8-13H2,1H3
InChIKeyPIOPUWDFZCCCFF-UHFFFAOYSA-N
XLogP5.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one (CID 54191100) is 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCC(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is PIOPUWDFZCCCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2OS/c1-26-10-8-16(9-11-26)19-5-3-2-4-17(19)14-22-23(28)27(12-13-29-22)18-6-7-20(24)21(25)15-18/h2-7,14-16H,8-13H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 447.43 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-(1-methylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 54191100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).