4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide

C28H27N3O5S — CID 42601001

IUPAC4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCc1cc(C)cc(S(=O)(=O)Cc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H27N3O5S/c1-19-13-20(2)15-23(14-19)37(34,35)18-24-25(27(32)29-16-21-9-5-3-6-10-21)26(36-31-24)28(33)30-17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyZATVBNIOUGZICV-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.13
Rot. Bonds9

About 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide

4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide (PubChem CID 42601001) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide
PubChem CID42601001
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCc1cc(C)cc(S(=O)(=O)Cc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H27N3O5S/c1-19-13-20(2)15-23(14-19)37(34,35)18-24-25(27(32)29-16-21-9-5-3-6-10-21)26(36-31-24)28(33)30-17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyZATVBNIOUGZICV-UHFFFAOYSA-N
XLogP4.13
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide (CID 42601001) is 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide is Cc1cc(C)cc(S(=O)(=O)Cc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1.
What is the InChIKey of 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is ZATVBNIOUGZICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-19-13-20(2)15-23(14-19)37(34,35)18-24-25(27(32)29-16-21-9-5-3-6-10-21)26(36-31-24)28(33)30-17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide?
4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dibenzyl-3-[(3,5-dimethylphenyl)sulfonylmethyl]-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 42601001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).