benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C19H18N2O5S — CID 652964

IUPACbenzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cccc(OCc2nnc(SCC(=O)OCc3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O5S/c1-23-15-8-5-9-16(10-15)24-12-17-20-21-19(26-17)27-13-18(22)25-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3
InChIKeySCPMNOJUBFDSQT-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.49
Rot. Bonds9

About benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 652964) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID652964
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namebenzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cccc(OCc2nnc(SCC(=O)OCc3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O5S/c1-23-15-8-5-9-16(10-15)24-12-17-20-21-19(26-17)27-13-18(22)25-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3
InChIKeySCPMNOJUBFDSQT-UHFFFAOYSA-N
XLogP3.49
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 652964) is benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1cccc(OCc2nnc(SCC(=O)OCc3ccccc3)o2)c1.
What is the InChIKey of benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SCPMNOJUBFDSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-23-15-8-5-9-16(10-15)24-12-17-20-21-19(26-17)27-13-18(22)25-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3.
What are the key properties of benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 386.43 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).