4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

C26H23N3O3S — CID 23641195

IUPAC4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C26H23N3O3S/c30-25(27-16-19-10-4-1-5-11-19)23-22(18-33-21-14-8-3-9-15-21)29-32-24(23)26(31)28-17-20-12-6-2-7-13-20/h1-15H,16-18H2,(H,27,30)(H,28,31)
InChIKeyCQIWUKVNDXCSFQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.83
Rot. Bonds9

About 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 23641195) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID23641195
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C26H23N3O3S/c30-25(27-16-19-10-4-1-5-11-19)23-22(18-33-21-14-8-3-9-15-21)29-32-24(23)26(31)28-17-20-12-6-2-7-13-20/h1-15H,16-18H2,(H,27,30)(H,28,31)
InChIKeyCQIWUKVNDXCSFQ-UHFFFAOYSA-N
XLogP4.83
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (CID 23641195) is 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCc1ccccc1.
What is the InChIKey of 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is CQIWUKVNDXCSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-25(27-16-19-10-4-1-5-11-19)23-22(18-33-21-14-8-3-9-15-21)29-32-24(23)26(31)28-17-20-12-6-2-7-13-20/h1-15H,16-18H2,(H,27,30)(H,28,31).
What are the key properties of 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 457.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dibenzyl-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 23641195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).