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

C21H25N5O5S — CID 55428768

IUPAC4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(C(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C21H25N5O5S/c1-13(2)26-20(27)17-8-6-5-7-16(17)18(22-26)21(28)24-9-11-25(12-10-24)32(29,30)19-14(3)23-31-15(19)4/h5-8,13H,9-12H2,1-4H3
InChIKeyWASQJFYTYDRYQX-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.73
Rot. Bonds4

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

4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (PubChem CID 55428768) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
PubChem CID55428768
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(C(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C21H25N5O5S/c1-13(2)26-20(27)17-8-6-5-7-16(17)18(22-26)21(28)24-9-11-25(12-10-24)32(29,30)19-14(3)23-31-15(19)4/h5-8,13H,9-12H2,1-4H3
InChIKeyWASQJFYTYDRYQX-UHFFFAOYSA-N
XLogP1.73
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-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-(2-methylpropyl)phthalazin-1-one
CID 55428674
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
[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
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
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-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[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-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (CID 55428768) is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(C(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-propan-2-ylphthalazin-1-one?
The InChIKey is WASQJFYTYDRYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-13(2)26-20(27)17-8-6-5-7-16(17)18(22-26)21(28)24-9-11-25(12-10-24)32(29,30)19-14(3)23-31-15(19)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 459.53 g/mol, XLogP of 1.73, 4 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-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 55428768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).