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

C24H21N5O3S — CID 118708509

IUPAC4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30)
InChIKeyLVBMYYKALKEWHG-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.57
Rot. Bonds4

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

4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (PubChem CID 118708509) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
PubChem CID118708509
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30)
InChIKeyLVBMYYKALKEWHG-UHFFFAOYSA-N
XLogP2.57
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-(4-benzoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708496
4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708493
4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708491
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (CID 118708509) is 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one is O=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is LVBMYYKALKEWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30).
What are the key properties of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 459.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).