N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide

C22H26N2O2S — CID 49065284

IUPACN-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O2S/c1-17-19(16-24-12-14-27-15-13-24)8-5-9-20(17)23-22(26)11-10-21(25)18-6-3-2-4-7-18/h2-9H,10-16H2,1H3,(H,23,26)
InChIKeyXBIGPUXWXDIPEV-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.15
Rot. Bonds7

About N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide

N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide (PubChem CID 49065284) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
PubChem CID49065284
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O2S/c1-17-19(16-24-12-14-27-15-13-24)8-5-9-20(17)23-22(26)11-10-21(25)18-6-3-2-4-7-18/h2-9H,10-16H2,1H3,(H,23,26)
InChIKeyXBIGPUXWXDIPEV-UHFFFAOYSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057882
3-(2-ethoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 49008652
2-(2-methylphenyl)sulfanyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 47086736
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 49008672
2-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119870055
2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
CID 122029757
4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869698
1-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119870109

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide (CID 49065284) is N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide is Cc1c(CN2CCSCC2)cccc1NC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide?
The InChIKey is XBIGPUXWXDIPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17-19(16-24-12-14-27-15-13-24)8-5-9-20(17)23-22(26)11-10-21(25)18-6-3-2-4-7-18/h2-9H,10-16H2,1H3,(H,23,26).
What are the key properties of N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide?
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide has a molecular weight of 382.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 49065284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).