butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H22N2O6S — CID 649054

IUPACbutyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C17H22N2O6S/c1-5-6-7-24-14(20)10-26-17-19-18-16(25-17)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3
InChIKeyJDKJCHAPEWVHLP-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.20
Rot. Bonds10

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

butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 649054) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID649054
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namebutyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C17H22N2O6S/c1-5-6-7-24-14(20)10-26-17-19-18-16(25-17)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3
InChIKeyJDKJCHAPEWVHLP-UHFFFAOYSA-N
XLogP3.20
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 649054) is butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JDKJCHAPEWVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-6-7-24-14(20)10-26-17-19-18-16(25-17)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3.
What are the key properties of butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 382.44 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 649054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).