5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one

C28H26N6O4S — CID 69161621

IUPAC5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCNCC4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C28H26N6O4S/c1-18-12-19(24-16-30-17-38-24)14-20(13-18)26-22-4-3-7-31-27(22)28(35)34(32-26)23-15-21(33-10-8-29-9-11-33)5-6-25(23)39(2,36)37/h3-7,12-17,29H,8-11H2,1-2H3
InChIKeyBECOOTRAIDOQID-UHFFFAOYSA-N
MW542.62 g/mol
LogP3.22
Rot. Bonds5

About 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one

5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one (PubChem CID 69161621) has the molecular formula C28H26N6O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one
PubChem CID69161621
Molecular FormulaC28H26N6O4S
Molecular Weight542.62 g/mol
Exact Mass542.17
IUPAC Name5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCNCC4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C28H26N6O4S/c1-18-12-19(24-16-30-17-38-24)14-20(13-18)26-22-4-3-7-31-27(22)28(35)34(32-26)23-15-21(33-10-8-29-9-11-33)5-6-25(23)39(2,36)37/h3-7,12-17,29H,8-11H2,1-2H3
InChIKeyBECOOTRAIDOQID-UHFFFAOYSA-N
XLogP3.22
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one (CID 69161621) is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCNCC4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1.
What is the InChIKey of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one?
The InChIKey is BECOOTRAIDOQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S/c1-18-12-19(24-16-30-17-38-24)14-20(13-18)26-22-4-3-7-31-27(22)28(35)34(32-26)23-15-21(33-10-8-29-9-11-33)5-6-25(23)39(2,36)37/h3-7,12-17,29H,8-11H2,1-2H3.
What are the key properties of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one?
5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one has a molecular weight of 542.62 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69161621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).