4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one

C15H21N3O2S — CID 176557663

IUPAC4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one
SMILESCc1sccc1N1CCN(C(=O)/C=C/CN(C)C)CC1=O
InChIInChI=1S/C15H21N3O2S/c1-12-13(6-10-21-12)18-9-8-17(11-15(18)20)14(19)5-4-7-16(2)3/h4-6,10H,7-9,11H2,1-3H3/b5-4+
InChIKeyQSXCLICNCAOXOL-SNAWJCMRSA-N
MW307.42 g/mol
LogP1.35
Rot. Bonds4

About 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one

4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one (PubChem CID 176557663) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one
PubChem CID176557663
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one
SMILESCc1sccc1N1CCN(C(=O)/C=C/CN(C)C)CC1=O
InChIInChI=1S/C15H21N3O2S/c1-12-13(6-10-21-12)18-9-8-17(11-15(18)20)14(19)5-4-7-16(2)3/h4-6,10H,7-9,11H2,1-3H3/b5-4+
InChIKeyQSXCLICNCAOXOL-SNAWJCMRSA-N
XLogP1.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one?
The IUPAC name of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one (CID 176557663) is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one.
What is the SMILES notation for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one?
The canonical SMILES for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one is Cc1sccc1N1CCN(C(=O)/C=C/CN(C)C)CC1=O.
What is the InChIKey of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one?
The InChIKey is QSXCLICNCAOXOL-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-13(6-10-21-12)18-9-8-17(11-15(18)20)14(19)5-4-7-16(2)3/h4-6,10H,7-9,11H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one?
4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one has a molecular weight of 307.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one is sourced from PubChem (CID 176557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).