4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one

C16H23N3O2S — CID 176557526

IUPAC4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one
SMILESCc1cc(C)c(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)s1
InChIInChI=1S/C16H23N3O2S/c1-12-10-13(2)22-16(12)19-9-8-18(11-15(19)21)14(20)6-5-7-17(3)4/h5-6,10H,7-9,11H2,1-4H3/b6-5+
InChIKeyGFATUOWZXLMSMZ-AATRIKPKSA-N
MW321.45 g/mol
LogP1.66
Rot. Bonds4

About 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one

4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one (PubChem CID 176557526) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one
PubChem CID176557526
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one
SMILESCc1cc(C)c(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)s1
InChIInChI=1S/C16H23N3O2S/c1-12-10-13(2)22-16(12)19-9-8-18(11-15(19)21)14(20)6-5-7-17(3)4/h5-6,10H,7-9,11H2,1-4H3/b6-5+
InChIKeyGFATUOWZXLMSMZ-AATRIKPKSA-N
XLogP1.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.66
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-(3,5-dimethylthiophen-2-yl)piperazin-2-one?
The IUPAC name of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one (CID 176557526) is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one.
What is the SMILES notation for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one?
The canonical SMILES for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one is Cc1cc(C)c(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)s1.
What is the InChIKey of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one?
The InChIKey is GFATUOWZXLMSMZ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12-10-13(2)22-16(12)19-9-8-18(11-15(19)21)14(20)6-5-7-17(3)4/h5-6,10H,7-9,11H2,1-4H3/b6-5+.
What are the key properties of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one?
4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one has a molecular weight of 321.45 g/mol, XLogP of 1.66, 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-(3,5-dimethylthiophen-2-yl)piperazin-2-one is sourced from PubChem (CID 176557526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).