N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide

C21H21F3N2O2S — CID 53383027

IUPACN-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2S/c1-20(19(28)25-11-15-6-3-2-4-7-15)14-29-13-18(27)26(20)12-16-8-5-9-17(10-16)21(22,23)24/h2-10H,11-14H2,1H3,(H,25,28)
InChIKeyHAYAJECDSZLULG-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.86
Rot. Bonds5

About N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide

N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide (PubChem CID 53383027) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide
PubChem CID53383027
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC NameN-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2S/c1-20(19(28)25-11-15-6-3-2-4-7-15)14-29-13-18(27)26(20)12-16-8-5-9-17(10-16)21(22,23)24/h2-10H,11-14H2,1H3,(H,25,28)
InChIKeyHAYAJECDSZLULG-UHFFFAOYSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide (CID 53383027) is N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide is CC1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
The InChIKey is HAYAJECDSZLULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-20(19(28)25-11-15-6-3-2-4-7-15)14-29-13-18(27)26(20)12-16-8-5-9-17(10-16)21(22,23)24/h2-10H,11-14H2,1H3,(H,25,28).
What are the key properties of N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 53383027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).