4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide

C21H23ClN2O2S — CID 49057882

IUPAC4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C21H23ClN2O2S/c22-18-7-5-16(6-8-18)20(25)9-10-21(26)23-19-4-2-1-3-17(19)15-24-11-13-27-14-12-24/h1-8H,9-15H2,(H,23,26)
InChIKeySZXSXFZEPCFQCG-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.49
Rot. Bonds7

About 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide

4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide (PubChem CID 49057882) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
PubChem CID49057882
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C21H23ClN2O2S/c22-18-7-5-16(6-8-18)20(25)9-10-21(26)23-19-4-2-1-3-17(19)15-24-11-13-27-14-12-24/h1-8H,9-15H2,(H,23,26)
InChIKeySZXSXFZEPCFQCG-UHFFFAOYSA-N
XLogP4.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740
4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869698
3-(2-methylpropoxy)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 51100289
2-(4-fluorophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 49004814
2-(4-sulfamoylphenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 56539073
4-(4-chlorophenyl)-N-(2-methylsulfanylphenyl)-4-oxobutanamide
CID 38168905
1-[(2-chlorophenyl)methyl]-1-methyl-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119365
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824
2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49005061
4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057838
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide (CID 49057882) is 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide is O=C(CCC(=O)c1ccc(Cl)cc1)Nc1ccccc1CN1CCSCC1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The InChIKey is SZXSXFZEPCFQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c22-18-7-5-16(6-8-18)20(25)9-10-21(26)23-19-4-2-1-3-17(19)15-24-11-13-27-14-12-24/h1-8H,9-15H2,(H,23,26).
What are the key properties of 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide has a molecular weight of 402.95 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 49057882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).