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

C25H28N4O3S — CID 118708491

IUPAC4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H28N4O3S/c30-23-21-9-5-4-8-20(21)22(26-27-23)15-19-14-18(16-33-19)25(32)29-12-10-28(11-13-29)24(31)17-6-2-1-3-7-17/h4-5,8-9,14,16-17H,1-3,6-7,10-13,15H2,(H,27,30)
InChIKeyBERXVRJTNYQSBV-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.44
Rot. Bonds4

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

4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (PubChem CID 118708491) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
PubChem CID118708491
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H28N4O3S/c30-23-21-9-5-4-8-20(21)22(26-27-23)15-19-14-18(16-33-19)25(32)29-12-10-28(11-13-29)24(31)17-6-2-1-3-7-17/h4-5,8-9,14,16-17H,1-3,6-7,10-13,15H2,(H,27,30)
InChIKeyBERXVRJTNYQSBV-UHFFFAOYSA-N
XLogP3.44
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[4-(cyclohexanecarbonyl)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-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708509
4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708493
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-[1-(cyclopentanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 71078065
4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 123657875
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
(2R)-2-amino-2-cyclohexyl-N-[1-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
CID 177118617
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
CID 20972229

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (CID 118708491) is 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one is O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is BERXVRJTNYQSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-23-21-9-5-4-8-20(21)22(26-27-23)15-19-14-18(16-33-19)25(32)29-12-10-28(11-13-29)24(31)17-6-2-1-3-7-17/h4-5,8-9,14,16-17H,1-3,6-7,10-13,15H2,(H,27,30).
What are the key properties of 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 464.59 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118708491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).