N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

C16H21BrN2O3S — CID 55336133

IUPACN-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCC(NC(=O)CSCC(=O)N1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3S/c1-12(13-2-4-14(17)5-3-13)18-15(20)10-23-11-16(21)19-6-8-22-9-7-19/h2-5,12H,6-11H2,1H3,(H,18,20)
InChIKeyKGIZCSGDHKKQMM-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.22
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (PubChem CID 55336133) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
PubChem CID55336133
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCC(NC(=O)CSCC(=O)N1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3S/c1-12(13-2-4-14(17)5-3-13)18-15(20)10-23-11-16(21)19-6-8-22-9-7-19/h2-5,12H,6-11H2,1H3,(H,18,20)
InChIKeyKGIZCSGDHKKQMM-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711780
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55338802
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527
N-[(2R)-1-hydroxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 79031362
N-(2,2-dimethyl-1-phenylpropyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 60568639
4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenylethyl]butanamide
CID 40719548
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711796
N-[(2R)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 103920035
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 103798866
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214
2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7206160
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 27812555

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (CID 55336133) is N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is CC(NC(=O)CSCC(=O)N1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The InChIKey is KGIZCSGDHKKQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-12(13-2-4-14(17)5-3-13)18-15(20)10-23-11-16(21)19-6-8-22-9-7-19/h2-5,12H,6-11H2,1H3,(H,18,20).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide has a molecular weight of 401.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is sourced from PubChem (CID 55336133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).