3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one

C13H16N2O2S — CID 16863790

IUPAC3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)/C=C/c1cccs1
InChIInChI=1S/C13H16N2O2S/c1-13(2)12(17)14-7-8-15(13)11(16)6-5-10-4-3-9-18-10/h3-6,9H,7-8H2,1-2H3,(H,14,17)/b6-5+
InChIKeyOJEKFCKEYZPTJK-AATRIKPKSA-N
MW264.35 g/mol
LogP1.50
Rot. Bonds2

About 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one

3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one (PubChem CID 16863790) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one
PubChem CID16863790
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)/C=C/c1cccs1
InChIInChI=1S/C13H16N2O2S/c1-13(2)12(17)14-7-8-15(13)11(16)6-5-10-4-3-9-18-10/h3-6,9H,7-8H2,1-2H3,(H,14,17)/b6-5+
InChIKeyOJEKFCKEYZPTJK-AATRIKPKSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
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 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one (CID 16863790) is 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)/C=C/c1cccs1.
What is the InChIKey of 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one?
The InChIKey is OJEKFCKEYZPTJK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2)12(17)14-7-8-15(13)11(16)6-5-10-4-3-9-18-10/h3-6,9H,7-8H2,1-2H3,(H,14,17)/b6-5+.
What are the key properties of 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one?
3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one has a molecular weight of 264.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 16863790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).