2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one

C25H28N4O2S — CID 121076833

IUPAC2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C25H28N4O2S/c1-25(2,29-23(30)13-12-21(26-29)22-11-7-19-32-22)24(31)28-17-15-27(16-18-28)14-6-10-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3/b10-6+
InChIKeyLYRDKPVWWFPSLQ-UXBLZVDNSA-N
MW448.59 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one

2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 121076833) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID121076833
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C25H28N4O2S/c1-25(2,29-23(30)13-12-21(26-29)22-11-7-19-32-22)24(31)28-17-15-27(16-18-28)14-6-10-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3/b10-6+
InChIKeyLYRDKPVWWFPSLQ-UXBLZVDNSA-N
XLogP3.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-3-phenylprop-2-enyl]-6-thiophen-2-ylpyridazin-3-one
CID 51044961
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 5013335
2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076822
1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 23770821
(3-methylthiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 51143710
N-tert-butyl-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108986110
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
6-cyclopropyl-2-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]pyridazin-3-one
CID 171137316
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione
CID 3744591
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one (CID 121076833) is 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one is CC(C)(C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is LYRDKPVWWFPSLQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-25(2,29-23(30)13-12-21(26-29)22-11-7-19-32-22)24(31)28-17-15-27(16-18-28)14-6-10-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3/b10-6+.
What are the key properties of 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 448.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 121076833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).