(3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one

C19H19NO2S2 — CID 22306176

IUPAC(3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one
SMILESCC(=O)N1C/C(=C/c2sccc2C)C(=O)/C(=C/c2sccc2C)C1
InChIInChI=1S/C19H19NO2S2/c1-12-4-6-23-17(12)8-15-10-20(14(3)21)11-16(19(15)22)9-18-13(2)5-7-24-18/h4-9H,10-11H2,1-3H3/b15-8-,16-9+
InChIKeyRTRUVBWSNYDKHI-IZKYPSLPSA-N
MW357.50 g/mol
LogP4.32
Rot. Bonds2

About (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one

(3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one (PubChem CID 22306176) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one
PubChem CID22306176
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Name(3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one
SMILESCC(=O)N1C/C(=C/c2sccc2C)C(=O)/C(=C/c2sccc2C)C1
InChIInChI=1S/C19H19NO2S2/c1-12-4-6-23-17(12)8-15-10-20(14(3)21)11-16(19(15)22)9-18-13(2)5-7-24-18/h4-9H,10-11H2,1-3H3/b15-8-,16-9+
InChIKeyRTRUVBWSNYDKHI-IZKYPSLPSA-N
XLogP4.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one (CID 22306176) is (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one is CC(=O)N1C/C(=C/c2sccc2C)C(=O)/C(=C/c2sccc2C)C1.
What is the InChIKey of (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one?
The InChIKey is RTRUVBWSNYDKHI-IZKYPSLPSA-N. The full InChI is InChI=1S/C19H19NO2S2/c1-12-4-6-23-17(12)8-15-10-20(14(3)21)11-16(19(15)22)9-18-13(2)5-7-24-18/h4-9H,10-11H2,1-3H3/b15-8-,16-9+.
What are the key properties of (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one?
(3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one has a molecular weight of 357.50 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-acetyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 22306176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).