ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate

C12H22N2O3S — CID 66419936

IUPACethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CC1CSCCN1
InChIInChI=1S/C12H22N2O3S/c1-2-17-12(16)4-3-5-14-11(15)8-10-9-18-7-6-13-10/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyIWVORCZXIWREBL-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.54
Rot. Bonds7

About ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate

ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate (PubChem CID 66419936) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate
PubChem CID66419936
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Nameethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CC1CSCCN1
InChIInChI=1S/C12H22N2O3S/c1-2-17-12(16)4-3-5-14-11(15)8-10-9-18-7-6-13-10/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyIWVORCZXIWREBL-UHFFFAOYSA-N
XLogP0.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxybutyl)-2-thiomorpholin-3-ylacetamide
CID 119936743
N,N-diethyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanamide
CID 66420455
N-[3-[2-methoxyethyl(methyl)amino]propyl]-2-thiomorpholin-3-ylacetamide
CID 119941360
N-(2,2-diethylbutyl)-2-thiomorpholin-3-ylacetamide
CID 119940576
N-(2,2-dimethylpropyl)-2-thiomorpholin-3-ylacetamide
CID 66422271
ethyl 4-(3-piperidin-2-ylpropanoylamino)butanoate
CID 64576385
N-(3-ethoxy-4-methylpentyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940421
N-(2-ethylsulfinylethyl)-2-thiomorpholin-3-ylacetamide
CID 115746776
2-hydroxy-2-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoic acid
CID 66420533
N-(2-hydroxy-2-methylbutyl)-2-thiomorpholin-3-ylacetamide
CID 66421910
N-(3-cyclopentyloxypropyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938129
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-thiomorpholin-3-ylacetamide
CID 119941212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate (CID 66419936) is ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate is CCOC(=O)CCCNC(=O)CC1CSCCN1.
What is the InChIKey of ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate?
The InChIKey is IWVORCZXIWREBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-17-12(16)4-3-5-14-11(15)8-10-9-18-7-6-13-10/h10,13H,2-9H2,1H3,(H,14,15).
What are the key properties of ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate?
ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate has a molecular weight of 274.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate is sourced from PubChem (CID 66419936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).