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

C14H20N4O2S — CID 176557523

IUPAC4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one
SMILESCc1cnc(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)s1
InChIInChI=1S/C14H20N4O2S/c1-11-9-15-14(21-11)18-8-7-17(10-13(18)20)12(19)5-4-6-16(2)3/h4-5,9H,6-8,10H2,1-3H3/b5-4+
InChIKeyOAFCVQMWMXMEDX-SNAWJCMRSA-N
MW308.41 g/mol
LogP0.74
Rot. Bonds4

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

4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one (PubChem CID 176557523) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one
PubChem CID176557523
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one
SMILESCc1cnc(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)s1
InChIInChI=1S/C14H20N4O2S/c1-11-9-15-14(21-11)18-8-7-17(10-13(18)20)12(19)5-4-6-16(2)3/h4-5,9H,6-8,10H2,1-3H3/b5-4+
InChIKeyOAFCVQMWMXMEDX-SNAWJCMRSA-N
XLogP0.74
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one?
The IUPAC name of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one (CID 176557523) is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one.
What is the SMILES notation for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one?
The canonical SMILES for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one is Cc1cnc(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)s1.
What is the InChIKey of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one?
The InChIKey is OAFCVQMWMXMEDX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-11-9-15-14(21-11)18-8-7-17(10-13(18)20)12(19)5-4-6-16(2)3/h4-5,9H,6-8,10H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one?
4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one has a molecular weight of 308.41 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methyl-1,3-thiazol-2-yl)piperazin-2-one is sourced from PubChem (CID 176557523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).