1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone

C29H25N5O4S — CID 139582970

IUPAC1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)CC2)cc1
InChIInChI=1S/C29H25N5O4S/c1-20(35)21-12-14-24(15-13-21)39(36,37)34-18-16-33(17-19-34)28-25-27(30-26(31-28)22-8-4-2-5-9-22)32-29(38-25)23-10-6-3-7-11-23/h2-15H,16-19H2,1H3
InChIKeyYRYSXYRSPNVIHU-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.67
Rot. Bonds6

About 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 139582970) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID139582970
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Name1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)CC2)cc1
InChIInChI=1S/C29H25N5O4S/c1-20(35)21-12-14-24(15-13-21)39(36,37)34-18-16-33(17-19-34)28-25-27(30-26(31-28)22-8-4-2-5-9-22)32-29(38-25)23-10-6-3-7-11-23/h2-15H,16-19H2,1H3
InChIKeyYRYSXYRSPNVIHU-UHFFFAOYSA-N
XLogP4.67
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26454973
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine
CID 73254140
1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 9196056
5-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 122052854
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 46133835
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline
CID 55515853
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55636005
5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
CID 46131978
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
CID 2563217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 139582970) is 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is YRYSXYRSPNVIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-20(35)21-12-14-24(15-13-21)39(36,37)34-18-16-33(17-19-34)28-25-27(30-26(31-28)22-8-4-2-5-9-22)32-29(38-25)23-10-6-3-7-11-23/h2-15H,16-19H2,1H3.
What are the key properties of 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 539.62 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 139582970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).