N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide

C17H32N4O5S — CID 108518470

IUPACN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide
SMILESCN(C)CCN(C(=O)C(=O)NCCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H32N4O5S/c1-19(2)7-8-21(15-4-13-27(24,25)14-15)17(23)16(22)18-5-3-6-20-9-11-26-12-10-20/h15H,3-14H2,1-2H3,(H,18,22)
InChIKeyRXDDTNGIOBPJGE-UHFFFAOYSA-N
MW404.53 g/mol
LogP-1.60
Rot. Bonds8

About N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide

N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide (PubChem CID 108518470) has the molecular formula C17H32N4O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide
PubChem CID108518470
Molecular FormulaC17H32N4O5S
Molecular Weight404.53 g/mol
Exact Mass404.21
IUPAC NameN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide
SMILESCN(C)CCN(C(=O)C(=O)NCCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H32N4O5S/c1-19(2)7-8-21(15-4-13-27(24,25)14-15)17(23)16(22)18-5-3-6-20-9-11-26-12-10-20/h15H,3-14H2,1-2H3,(H,18,22)
InChIKeyRXDDTNGIOBPJGE-UHFFFAOYSA-N
XLogP-1.60
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 23968630
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 108517869
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016730
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
N'-tert-butyl-N'-ethyl-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518511
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N'-(2-methoxyethyl)oxamide
CID 108527246
N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
CID 108524192
3-[[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]-methylamino]propanenitrile
CID 55598260
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
CID 108504537
N-(1,1-dioxothiolan-3-yl)-2,3,4,5,6-pentamethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55383917
N-[3-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105897

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide (CID 108518470) is N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide is CN(C)CCN(C(=O)C(=O)NCCCN1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide?
The InChIKey is RXDDTNGIOBPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5S/c1-19(2)7-8-21(15-4-13-27(24,25)14-15)17(23)16(22)18-5-3-6-20-9-11-26-12-10-20/h15H,3-14H2,1-2H3,(H,18,22).
What are the key properties of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide?
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide has a molecular weight of 404.53 g/mol, XLogP of -1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide is sourced from PubChem (CID 108518470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).