ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C20H20N2O3S — CID 3061066

IUPACethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C(Cc2ccccc2)c2ccccc2)o1
InChIInChI=1S/C20H20N2O3S/c1-2-24-18(23)14-26-20-22-21-19(25-20)17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3
InChIKeyMZHLZNRNGNAXQN-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.10
Rot. Bonds8

About ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 3061066) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID3061066
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C(Cc2ccccc2)c2ccccc2)o1
InChIInChI=1S/C20H20N2O3S/c1-2-24-18(23)14-26-20-22-21-19(25-20)17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3
InChIKeyMZHLZNRNGNAXQN-UHFFFAOYSA-N
XLogP4.10
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 3061066) is ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(C(Cc2ccccc2)c2ccccc2)o1.
What is the InChIKey of ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is MZHLZNRNGNAXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-24-18(23)14-26-20-22-21-19(25-20)17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 368.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3061066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).