1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one

C11H14N2O2S — CID 63002735

IUPAC1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2cccs2)CCN1
InChIInChI=1S/C11H14N2O2S/c14-9(10-2-1-7-16-10)8-13-5-3-11(15)12-4-6-13/h1-2,7H,3-6,8H2,(H,12,15)
InChIKeyHMYKXHWPMXFGLA-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.75
Rot. Bonds3

About 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one

1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one (PubChem CID 63002735) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
PubChem CID63002735
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2cccs2)CCN1
InChIInChI=1S/C11H14N2O2S/c14-9(10-2-1-7-16-10)8-13-5-3-11(15)12-4-6-13/h1-2,7H,3-6,8H2,(H,12,15)
InChIKeyHMYKXHWPMXFGLA-UHFFFAOYSA-N
XLogP0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenacyl-1,4-diazepan-5-one
CID 63004139
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
4-(4-oxo-4-thiophen-2-ylbutyl)piperazin-2-one
CID 60692143
1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63002909
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 55133730
N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
CID 62047445
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863470
2-(5-oxo-1,4-diazepan-1-yl)acetohydrazide
CID 63582967
2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one (CID 63002735) is 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one is O=C1CCN(CC(=O)c2cccs2)CCN1.
What is the InChIKey of 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one?
The InChIKey is HMYKXHWPMXFGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-9(10-2-1-7-16-10)8-13-5-3-11(15)12-4-6-13/h1-2,7H,3-6,8H2,(H,12,15).
What are the key properties of 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one?
1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one has a molecular weight of 238.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63002735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).