(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate

C21H18N2O5S — CID 135328874

IUPAC(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate
SMILESCc1nc(OCc2ccccc2)c(COS(=O)(=O)c2ccccc2)c2ncoc12
InChIInChI=1S/C21H18N2O5S/c1-15-20-19(22-14-27-20)18(13-28-29(24,25)17-10-6-3-7-11-17)21(23-15)26-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3
InChIKeyCAWASVQYLSFITB-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.02
Rot. Bonds7

About (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate

(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate (PubChem CID 135328874) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate.

Molecular Properties

Compound Name(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate
PubChem CID135328874
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate
SMILESCc1nc(OCc2ccccc2)c(COS(=O)(=O)c2ccccc2)c2ncoc12
InChIInChI=1S/C21H18N2O5S/c1-15-20-19(22-14-27-20)18(13-28-29(24,25)17-10-6-3-7-11-17)21(23-15)26-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3
InChIKeyCAWASVQYLSFITB-UHFFFAOYSA-N
XLogP4.02
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate?
The IUPAC name of (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate (CID 135328874) is (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate.
What is the SMILES notation for (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate?
The canonical SMILES for (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate is Cc1nc(OCc2ccccc2)c(COS(=O)(=O)c2ccccc2)c2ncoc12.
What is the InChIKey of (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate?
The InChIKey is CAWASVQYLSFITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-15-20-19(22-14-27-20)18(13-28-29(24,25)17-10-6-3-7-11-17)21(23-15)26-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3.
What are the key properties of (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate?
(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate has a molecular weight of 410.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate is sourced from PubChem (CID 135328874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).