4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one

C21H22N4O3S — CID 118708493

IUPAC4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C21H22N4O3S/c1-2-19(26)24-7-9-25(10-8-24)21(28)14-11-15(29-13-14)12-18-16-5-3-4-6-17(16)20(27)23-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,27)
InChIKeyOMMKYFCLDGFEKI-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.27
Rot. Bonds4

About 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one

4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one (PubChem CID 118708493) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
PubChem CID118708493
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C21H22N4O3S/c1-2-19(26)24-7-9-25(10-8-24)21(28)14-11-15(29-13-14)12-18-16-5-3-4-6-17(16)20(27)23-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,27)
InChIKeyOMMKYFCLDGFEKI-UHFFFAOYSA-N
XLogP2.27
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one 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

4-[[4-(4-benzoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708496
4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708509
4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708491
4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one
CID 71680490
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
CID 176580894
CID 176580894

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one (CID 118708493) is 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one is CCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is OMMKYFCLDGFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-19(26)24-7-9-25(10-8-24)21(28)14-11-15(29-13-14)12-18-16-5-3-4-6-17(16)20(27)23-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,27).
What are the key properties of 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one?
4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 410.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118708493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).