1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one

C12H14N2O2S — CID 55026077

IUPAC1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)/C=C/c2cccs2)CCN1
InChIInChI=1S/C12H14N2O2S/c15-11-5-7-14(8-6-13-11)12(16)4-3-10-2-1-9-17-10/h1-4,9H,5-8H2,(H,13,15)/b4-3+
InChIKeyGCQXLOCPADAXSE-ONEGZZNKSA-N
MW250.32 g/mol
LogP1.11
Rot. Bonds2

About 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one

1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one (PubChem CID 55026077) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
PubChem CID55026077
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)/C=C/c2cccs2)CCN1
InChIInChI=1S/C12H14N2O2S/c15-11-5-7-14(8-6-13-11)12(16)4-3-10-2-1-9-17-10/h1-4,9H,5-8H2,(H,13,15)/b4-3+
InChIKeyGCQXLOCPADAXSE-ONEGZZNKSA-N
XLogP1.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
CID 63004581
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 55715180
3-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 119100052
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one (CID 55026077) is 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)/C=C/c2cccs2)CCN1.
What is the InChIKey of 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one?
The InChIKey is GCQXLOCPADAXSE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11-5-7-14(8-6-13-11)12(16)4-3-10-2-1-9-17-10/h1-4,9H,5-8H2,(H,13,15)/b4-3+.
What are the key properties of 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one?
1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one has a molecular weight of 250.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55026077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).