(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one

C19H21NOS — CID 6433299

IUPAC(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one
SMILESO=C(/C=C(\c1ccccc1)c1cccs1)CN1CCCCC1
InChIInChI=1S/C19H21NOS/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2/b18-14+
InChIKeyKRVBOBXUNUQZLT-NBVRZTHBSA-N
MW311.45 g/mol
LogP4.23
Rot. Bonds5

About (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one

(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 6433299) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one
PubChem CID6433299
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one
SMILESO=C(/C=C(\c1ccccc1)c1cccs1)CN1CCCCC1
InChIInChI=1S/C19H21NOS/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2/b18-14+
InChIKeyKRVBOBXUNUQZLT-NBVRZTHBSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one (CID 6433299) is (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one is O=C(/C=C(\c1ccccc1)c1cccs1)CN1CCCCC1.
What is the InChIKey of (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is KRVBOBXUNUQZLT-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H21NOS/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2/b18-14+.
What are the key properties of (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one?
(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 311.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 6433299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).