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

C12H23N3O2S — CID 113479277

IUPAC2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
SMILESCSC(C)(C)CNC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O2S/c1-12(2,18-3)9-14-10(16)11(17)15-7-4-5-13-6-8-15/h13H,4-9H2,1-3H3,(H,14,16)
InChIKeyHAOCYMLSZFLDJL-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.07
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide (PubChem CID 113479277) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
PubChem CID113479277
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
SMILESCSC(C)(C)CNC(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O2S/c1-12(2,18-3)9-14-10(16)11(17)15-7-4-5-13-6-8-15/h13H,4-9H2,1-3H3,(H,14,16)
InChIKeyHAOCYMLSZFLDJL-UHFFFAOYSA-N
XLogP0.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.07
H-Bond Donors ≤ 52
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-(2-methoxy-2-methylpropyl)-2-oxoacetamide
CID 104764412
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
N-butan-2-yl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43145054
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
CID 107817508
N-(2-hydroxy-2-methylpropyl)-2-oxo-2-piperidin-1-ylacetamide
CID 176960450
2-(1,4-diazepan-1-yl)-N-[(3-methylcyclopentyl)methyl]-2-oxoacetamide
CID 107414743
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
N-(2-methylpropyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507132
2-oxo-2-piperazin-1-yl-N-prop-2-ynylacetamide
CID 82505400
2-(1,4-diazepan-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-oxoacetamide
CID 62307548
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 119416513

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide (CID 113479277) is 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide is CSC(C)(C)CNC(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide?
The InChIKey is HAOCYMLSZFLDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-12(2,18-3)9-14-10(16)11(17)15-7-4-5-13-6-8-15/h13H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide has a molecular weight of 273.40 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide is sourced from PubChem (CID 113479277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).