2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

C25H24N4O3 — CID 124952695

IUPAC2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1
InChIInChI=1S/C25H24N4O3/c30-23(17-29-25(31)22-11-5-4-9-19(22)14-27-29)28-12-6-10-20(16-28)24-26-15-21(32-24)13-18-7-2-1-3-8-18/h1-5,7-9,11,14-15,20H,6,10,12-13,16-17H2/t20-/m0/s1
InChIKeyDQHBWSKMVCIMMX-FQEVSTJZSA-N
MW428.49 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 124952695) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID124952695
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1
InChIInChI=1S/C25H24N4O3/c30-23(17-29-25(31)22-11-5-4-9-19(22)14-27-29)28-12-6-10-20(16-28)24-26-15-21(32-24)13-18-7-2-1-3-8-18/h1-5,7-9,11,14-15,20H,6,10,12-13,16-17H2/t20-/m0/s1
InChIKeyDQHBWSKMVCIMMX-FQEVSTJZSA-N
XLogP3.38
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]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

2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 129457524
2-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 129454761
2-[2-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 110120619
2-[2-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 124956909
1-[2-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124959482
2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 125026493
1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 125001091
1-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 125017490
1-[2-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124973618
1-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 125007547
[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124948498
[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124948499

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 124952695) is 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1.
What is the InChIKey of 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is DQHBWSKMVCIMMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-23(17-29-25(31)22-11-5-4-9-19(22)14-27-29)28-12-6-10-20(16-28)24-26-15-21(32-24)13-18-7-2-1-3-8-18/h1-5,7-9,11,14-15,20H,6,10,12-13,16-17H2/t20-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 428.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 124952695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).