4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

C22H27N5O5S — CID 55428674

IUPAC4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H27N5O5S/c1-14(2)13-27-21(28)18-8-6-5-7-17(18)19(23-27)22(29)25-9-11-26(12-10-25)33(30,31)20-15(3)24-32-16(20)4/h5-8,14H,9-13H2,1-4H3
InChIKeyYIMUHAOWGRWVGV-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.80
Rot. Bonds5

About 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 55428674) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
PubChem CID55428674
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H27N5O5S/c1-14(2)13-27-21(28)18-8-6-5-7-17(18)19(23-27)22(29)25-9-11-26(12-10-25)33(30,31)20-15(3)24-32-16(20)4/h5-8,14H,9-13H2,1-4H3
InChIKeyYIMUHAOWGRWVGV-UHFFFAOYSA-N
XLogP1.80
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one with MolForge

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Related Compounds

4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 55428768
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 75463189
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26995914
2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one
CID 55500807
4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55617778
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 45354210
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9150779

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (CID 55428674) is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is YIMUHAOWGRWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-14(2)13-27-21(28)18-8-6-5-7-17(18)19(23-27)22(29)25-9-11-26(12-10-25)33(30,31)20-15(3)24-32-16(20)4/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 473.56 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 55428674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).