N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide

C11H19N3O5S — CID 108527078

IUPACN'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O5S/c1-8(15)14(5-4-12)11(17)10(16)13(2)9-3-6-20(18,19)7-9/h9H,3-7,12H2,1-2H3
InChIKeyVPEXEHFKIXGMHE-UHFFFAOYSA-N
MW305.36 g/mol
LogP-2.03
Rot. Bonds3

About N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide

N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide (PubChem CID 108527078) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide.

Molecular Properties

Compound NameN'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
PubChem CID108527078
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC NameN'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O5S/c1-8(15)14(5-4-12)11(17)10(16)13(2)9-3-6-20(18,19)7-9/h9H,3-7,12H2,1-2H3
InChIKeyVPEXEHFKIXGMHE-UHFFFAOYSA-N
XLogP-2.03
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide with MolForge

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
CID 3720858
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 76893547

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
The IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide (CID 108527078) is N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide.
What is the SMILES notation for N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
The canonical SMILES for N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide is CC(=O)N(CCN)C(=O)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
The InChIKey is VPEXEHFKIXGMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-8(15)14(5-4-12)11(17)10(16)13(2)9-3-6-20(18,19)7-9/h9H,3-7,12H2,1-2H3.
What are the key properties of N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide?
N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide has a molecular weight of 305.36 g/mol, XLogP of -2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-(2-aminoethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide is sourced from PubChem (CID 108527078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).