(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C14H19NOS — CID 6048868

IUPAC(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1cccs1
InChIInChI=1S/C14H19NOS/c1-2-12-6-3-4-10-15(12)14(16)9-8-13-7-5-11-17-13/h5,7-9,11-12H,2-4,6,10H2,1H3/b9-8+
InChIKeyMBUFZJOTJMFHER-CMDGGOBGSA-N
MW249.38 g/mol
LogP3.55
Rot. Bonds3

About (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 6048868) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID6048868
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1cccs1
InChIInChI=1S/C14H19NOS/c1-2-12-6-3-4-10-15(12)14(16)9-8-13-7-5-11-17-13/h5,7-9,11-12H,2-4,6,10H2,1H3/b9-8+
InChIKeyMBUFZJOTJMFHER-CMDGGOBGSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136838
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 58610077
(E)-1-(2-methyl-1,3-thiazolidin-3-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 122331674
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 134028246
[(2R)-2-ethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27244606

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 6048868) is (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is CCC1CCCCN1C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is MBUFZJOTJMFHER-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-12-6-3-4-10-15(12)14(16)9-8-13-7-5-11-17-13/h5,7-9,11-12H,2-4,6,10H2,1H3/b9-8+.
What are the key properties of (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 249.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 6048868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).