2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one

C21H22N4O3S — CID 55975844

IUPAC2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)s1
InChIInChI=1S/C21H22N4O3S/c1-14-7-8-18(29-14)21(28)25-11-9-24(10-12-25)19(26)13-17-15-5-3-4-6-16(15)20(27)23(2)22-17/h3-8H,9-13H2,1-2H3
InChIKeyLFSASORPHRJOHX-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.83
Rot. Bonds3

About 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one

2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 55975844) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID55975844
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)s1
InChIInChI=1S/C21H22N4O3S/c1-14-7-8-18(29-14)21(28)25-11-9-24(10-12-25)19(26)13-17-15-5-3-4-6-16(15)20(27)23(2)22-17/h3-8H,9-13H2,1-2H3
InChIKeyLFSASORPHRJOHX-UHFFFAOYSA-N
XLogP1.83
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one with MolForge

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Related Compounds

2-methyl-4-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]phthalazin-1-one
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CID 30758411
(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
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2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 119577518
4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-2-methylphthalazin-1-one
CID 47736317
4-[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 26382668
4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
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CID 24549487
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975721
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
4-fluoro-N-[1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]piperidin-4-yl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 55975844) is 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one is Cc1ccc(C(=O)N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)s1.
What is the InChIKey of 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is LFSASORPHRJOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-7-8-18(29-14)21(28)25-11-9-24(10-12-25)19(26)13-17-15-5-3-4-6-16(15)20(27)23(2)22-17/h3-8H,9-13H2,1-2H3.
What are the key properties of 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 410.50 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 55975844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).