2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide

C11H15N3O2S — CID 66356093

IUPAC2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
SMILESO=C(Nc1ccsc1)C(=O)N1CCCNCC1
InChIInChI=1S/C11H15N3O2S/c15-10(13-9-2-7-17-8-9)11(16)14-5-1-3-12-4-6-14/h2,7-8,12H,1,3-6H2,(H,13,15)
InChIKeyQJWLLQWYRDEEIN-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.51
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide

2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide (PubChem CID 66356093) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
PubChem CID66356093
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
SMILESO=C(Nc1ccsc1)C(=O)N1CCCNCC1
InChIInChI=1S/C11H15N3O2S/c15-10(13-9-2-7-17-8-9)11(16)14-5-1-3-12-4-6-14/h2,7-8,12H,1,3-6H2,(H,13,15)
InChIKeyQJWLLQWYRDEEIN-UHFFFAOYSA-N
XLogP0.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.51
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-(4-methylphenyl)-2-oxoacetamide
CID 43327555
2-(1,4-diazepan-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 43327510
N-(4-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507441
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583
2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide
CID 43543988
2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 43327572
N-(3,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 23555753
N-[3-(dimethylamino)-4-methylphenyl]-2-oxo-2-piperazin-1-ylacetamide
CID 115378763
N-(4-bromo-3-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 107614812
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
CID 103586827
N-(2-chloro-4,6-difluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 83073423

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide (CID 66356093) is 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide is O=C(Nc1ccsc1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide?
The InChIKey is QJWLLQWYRDEEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c15-10(13-9-2-7-17-8-9)11(16)14-5-1-3-12-4-6-14/h2,7-8,12H,1,3-6H2,(H,13,15).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide?
2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide has a molecular weight of 253.33 g/mol, XLogP of 0.51, 1 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)-2-oxo-N-thiophen-3-ylacetamide is sourced from PubChem (CID 66356093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).