N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide

C10H17N3O4S — CID 103533588

IUPACN-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
SMILESCOC1CN(C(=O)C(=O)NCC(N)=S)CC1OC
InChIInChI=1S/C10H17N3O4S/c1-16-6-4-13(5-7(6)17-2)10(15)9(14)12-3-8(11)18/h6-7H,3-5H2,1-2H3,(H2,11,18)(H,12,14)
InChIKeyKQYFOYZANJMASD-UHFFFAOYSA-N
MW275.33 g/mol
LogP-1.74
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide

N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide (PubChem CID 103533588) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
PubChem CID103533588
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
SMILESCOC1CN(C(=O)C(=O)NCC(N)=S)CC1OC
InChIInChI=1S/C10H17N3O4S/c1-16-6-4-13(5-7(6)17-2)10(15)9(14)12-3-8(11)18/h6-7H,3-5H2,1-2H3,(H2,11,18)(H,12,14)
InChIKeyKQYFOYZANJMASD-UHFFFAOYSA-N
XLogP-1.74
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypyrrolidin-1-yl)-N-propylacetamide
CID 153670539
N-(2-amino-2-sulfanylideneethyl)-N'-(2-methoxyethyl)-N'-(3-methoxypropyl)oxamide
CID 54989860
N-(2-amino-2-sulfanylideneethyl)-N'-(2-hydroxy-3-methoxypropyl)-N'-methyloxamide
CID 54999307
3-[2-Methoxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanethioamide
CID 55171520
2-[(4-amino-4-sulfanylidenebutyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 61575498
1-(3-Methoxypyrrolidin-1-yl)-2-(methylamino)ethan-1-one
CID 83628524
N-(2-aminoethyl)-2-(3-methoxypyrrolidin-1-yl)-2-oxoacetamide
CID 103530189
N-(2-aminoethyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103531181
N-(3-aminopropyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-N-methylacetamide
CID 103531208
N-(2-aminoethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)acetamide
CID 103531231
2-(2-Methoxyethylamino)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103532856
2-amino-N-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 103532871

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide (CID 103533588) is N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide is COC1CN(C(=O)C(=O)NCC(N)=S)CC1OC.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide?
The InChIKey is KQYFOYZANJMASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-16-6-4-13(5-7(6)17-2)10(15)9(14)12-3-8(11)18/h6-7H,3-5H2,1-2H3,(H2,11,18)(H,12,14).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide?
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide has a molecular weight of 275.33 g/mol, XLogP of -1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 103533588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).