2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide

C25H25N5O2S — CID 36699769

IUPAC2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(Cn2nc(-c3cccs3)c3ccccc3c2=O)CC1)Nc1ccccc1
InChIInChI=1S/C25H25N5O2S/c31-23(26-19-7-2-1-3-8-19)17-28-12-14-29(15-13-28)18-30-25(32)21-10-5-4-9-20(21)24(27-30)22-11-6-16-33-22/h1-11,16H,12-15,17-18H2,(H,26,31)
InChIKeyKJJCWNAPEJSOLH-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 36699769) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID36699769
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(Cn2nc(-c3cccs3)c3ccccc3c2=O)CC1)Nc1ccccc1
InChIInChI=1S/C25H25N5O2S/c31-23(26-19-7-2-1-3-8-19)17-28-12-14-29(15-13-28)18-30-25(32)21-10-5-4-9-20(21)24(27-30)22-11-6-16-33-22/h1-11,16H,12-15,17-18H2,(H,26,31)
InChIKeyKJJCWNAPEJSOLH-UHFFFAOYSA-N
XLogP3.34
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
N-(3-chloro-4-fluorophenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 18288671
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 25397691
N-phenyl-2-[4-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]acetamide
CID 55516747
2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 90542209
N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 35951851
2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
CID 32529495
2-phenyl-4-thiophen-2-ylphthalazin-1-one
CID 4053882
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(4-methylphenyl)acetamide
CID 23854431
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388
1-[[4-(4-methylphenyl)-1-oxophthalazin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55864204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide (CID 36699769) is 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide is O=C(CN1CCN(Cn2nc(-c3cccs3)c3ccccc3c2=O)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is KJJCWNAPEJSOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-23(26-19-7-2-1-3-8-19)17-28-12-14-29(15-13-28)18-30-25(32)21-10-5-4-9-20(21)24(27-30)22-11-6-16-33-22/h1-11,16H,12-15,17-18H2,(H,26,31).
What are the key properties of 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 459.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-oxo-4-thiophen-2-ylphthalazin-2-yl)methyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 36699769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).