2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide

C11H21N3O2S — CID 112663025

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide
SMILESCSCCN(C)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C11H21N3O2S/c1-13(8-9-17-2)10(15)11(16)14-6-3-4-12-5-7-14/h12H,3-9H2,1-2H3
InChIKeyWLRSSQGWAQFPAZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP-0.37
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide (PubChem CID 112663025) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide
PubChem CID112663025
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide
SMILESCSCCN(C)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C11H21N3O2S/c1-13(8-9-17-2)10(15)11(16)14-6-3-4-12-5-7-14/h12H,3-9H2,1-2H3
InChIKeyWLRSSQGWAQFPAZ-UHFFFAOYSA-N
XLogP-0.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278
N-methyl-2-oxo-2-piperazin-1-yl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 63209113
N-(cyclopentylmethyl)-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 55249454
2-(1,4-diazepan-1-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-oxoacetamide
CID 43374352
N-(5-hydroxypentyl)-N-methyl-2-oxo-2-piperazin-1-ylacetamide
CID 107201769
N-(2-cyanoethyl)-N-methyl-2-oxo-2-piperazin-1-ylacetamide
CID 82509684
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-oxoacetamide
CID 54998306
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 43565765
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 61439635
N,N-bis(2-amino-2-oxoethyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 62922120
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethane-1,2-dione
CID 43586358
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide (CID 112663025) is 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide is CSCCN(C)C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide?
The InChIKey is WLRSSQGWAQFPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-13(8-9-17-2)10(15)11(16)14-6-3-4-12-5-7-14/h12H,3-9H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide has a molecular weight of 259.37 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide is sourced from PubChem (CID 112663025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).