N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide

C20H19Cl2FN2O2S — CID 24673798

IUPACN-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CSC(Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C20H19Cl2FN2O2S/c1-25(10-13-4-7-15(21)16(22)8-13)20(27)17-11-28-18(19(26)24-17)9-12-2-5-14(23)6-3-12/h2-8,17-18H,9-11H2,1H3,(H,24,26)
InChIKeyLQCYQWQNVXAAGK-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.93
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 24673798) has the molecular formula C20H19Cl2FN2O2S and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide
PubChem CID24673798
Molecular FormulaC20H19Cl2FN2O2S
Molecular Weight441.36 g/mol
Exact Mass440.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CSC(Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C20H19Cl2FN2O2S/c1-25(10-13-4-7-15(21)16(22)8-13)20(27)17-11-28-18(19(26)24-17)9-12-2-5-14(23)6-3-12/h2-8,17-18H,9-11H2,1H3,(H,24,26)
InChIKeyLQCYQWQNVXAAGK-UHFFFAOYSA-N
XLogP3.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,4-dichlorophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 4843549
N-(1-benzylpiperidin-4-yl)-2-(3,4-dichlorophenyl)acetamide
CID 10762119
N-[1-(3,4-Dichloro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 11143323
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 16290396
US9980929, Example 23
CID 122521894
US9980929, Example 58
CID 122521916
US9980929, Example 30
CID 122521926
US9980929, Example 59
CID 122521936
N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 4841191
N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 16320052
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide
CID 53383999
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53384016

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide (CID 24673798) is N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CSC(Cc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is LQCYQWQNVXAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O2S/c1-25(10-13-4-7-15(21)16(22)8-13)20(27)17-11-28-18(19(26)24-17)9-12-2-5-14(23)6-3-12/h2-8,17-18H,9-11H2,1H3,(H,24,26).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 441.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 24673798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).