4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole

C21H21N7O3S — CID 122338409

IUPAC4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(-n5ccnc5)ncn4)CC3)cc2)co1
InChIInChI=1S/C21H21N7O3S/c1-16-25-19(13-31-16)17-2-4-18(5-3-17)32(29,30)28-10-8-26(9-11-28)20-12-21(24-14-23-20)27-7-6-22-15-27/h2-7,12-15H,8-11H2,1H3
InChIKeyICQJEYZHZQGXAE-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.14
Rot. Bonds5

About 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole

4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole (PubChem CID 122338409) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
PubChem CID122338409
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(-n5ccnc5)ncn4)CC3)cc2)co1
InChIInChI=1S/C21H21N7O3S/c1-16-25-19(13-31-16)17-2-4-18(5-3-17)32(29,30)28-10-8-26(9-11-28)20-12-21(24-14-23-20)27-7-6-22-15-27/h2-7,12-15H,8-11H2,1H3
InChIKeyICQJEYZHZQGXAE-UHFFFAOYSA-N
XLogP2.14
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-imidazol-1-yl-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700031
4-[2-methyl-6-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122340941
4-[4-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 122345276
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122312170
4-imidazol-1-yl-6-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56919524
4-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-imidazol-1-ylpyrimidine
CID 122338388
2-methyl-6-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348865
2-methyl-4-[4-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 122336263
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-imidazol-1-ylpyrimidine
CID 122338404
N,N-diethyl-6-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 122335682
4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122338679
2-methyl-4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-oxazole
CID 56791969

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole (CID 122338409) is 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(-n5ccnc5)ncn4)CC3)cc2)co1.
What is the InChIKey of 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole?
The InChIKey is ICQJEYZHZQGXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-16-25-19(13-31-16)17-2-4-18(5-3-17)32(29,30)28-10-8-26(9-11-28)20-12-21(24-14-23-20)27-7-6-22-15-27/h2-7,12-15H,8-11H2,1H3.
What are the key properties of 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole?
4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole has a molecular weight of 451.51 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 122338409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).