(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one

C14H18N2OS — CID 58610077

IUPAC(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN2CCC1CC2
InChIInChI=1S/C14H18N2OS/c17-14(4-3-13-2-1-11-18-13)16-10-9-15-7-5-12(16)6-8-15/h1-4,11-12H,5-10H2/b4-3+
InChIKeyVZUMMNFOVITSBV-ONEGZZNKSA-N
MW262.38 g/mol
LogP2.07
Rot. Bonds2

About (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 58610077) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID58610077
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN2CCC1CC2
InChIInChI=1S/C14H18N2OS/c17-14(4-3-13-2-1-11-18-13)16-10-9-15-7-5-12(16)6-8-15/h1-4,11-12H,5-10H2/b4-3+
InChIKeyVZUMMNFOVITSBV-ONEGZZNKSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-(2-methyl-1,3-thiazolidin-3-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 122331674
(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 117054526
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 71897647
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
3-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 119100052
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
3-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 3254480
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 58610077) is (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN2CCC1CC2.
What is the InChIKey of (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VZUMMNFOVITSBV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(4-3-13-2-1-11-18-13)16-10-9-15-7-5-12(16)6-8-15/h1-4,11-12H,5-10H2/b4-3+.
What are the key properties of (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 262.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 58610077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).