1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H18N2O3S — CID 1151523

IUPAC1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C22H18N2O3S/c1-15-6-8-17(9-7-15)20(25)14-28-22-24-23-21(27-22)13-26-19-11-10-16-4-2-3-5-18(16)12-19/h2-12H,13-14H2,1H3
InChIKeyCTYSPWAJMNQYOQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1151523) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1151523
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C22H18N2O3S/c1-15-6-8-17(9-7-15)20(25)14-28-22-24-23-21(27-22)13-26-19-11-10-16-4-2-3-5-18(16)12-19/h2-12H,13-14H2,1H3
InChIKeyCTYSPWAJMNQYOQ-UHFFFAOYSA-N
XLogP5.09
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1151523) is 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is CTYSPWAJMNQYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-15-6-8-17(9-7-15)20(25)14-28-22-24-23-21(27-22)13-26-19-11-10-16-4-2-3-5-18(16)12-19/h2-12H,13-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 390.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1151523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).