(2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one

C14H17NOS — CID 138971052

IUPAC(2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1cccs1)N1CCCCC1
InChIInChI=1S/C14H17NOS/c16-14(15-10-4-1-5-11-15)9-3-2-7-13-8-6-12-17-13/h2-3,6-9,12H,1,4-5,10-11H2/b7-2+,9-3+
InChIKeyYOISAFYNNYVEQQ-XHAWQVTESA-N
MW247.36 g/mol
LogP3.33
Rot. Bonds3

About (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one

(2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one (PubChem CID 138971052) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one
PubChem CID138971052
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name(2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1cccs1)N1CCCCC1
InChIInChI=1S/C14H17NOS/c16-14(15-10-4-1-5-11-15)9-3-2-7-13-8-6-12-17-13/h2-3,6-9,12H,1,4-5,10-11H2/b7-2+,9-3+
InChIKeyYOISAFYNNYVEQQ-XHAWQVTESA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one (CID 138971052) is (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one is O=C(/C=C/C=C/c1cccs1)N1CCCCC1.
What is the InChIKey of (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one?
The InChIKey is YOISAFYNNYVEQQ-XHAWQVTESA-N. The full InChI is InChI=1S/C14H17NOS/c16-14(15-10-4-1-5-11-15)9-3-2-7-13-8-6-12-17-13/h2-3,6-9,12H,1,4-5,10-11H2/b7-2+,9-3+.
What are the key properties of (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one?
(2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one has a molecular weight of 247.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-piperidin-1-yl-5-thiophen-2-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 138971052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).