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

C17H19ClN2O4S — CID 654617

IUPACcyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1
InChIInChI=1S/C17H19ClN2O4S/c18-12-6-8-13(9-7-12)22-10-15-19-20-17(24-15)25-11-16(21)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyTZSIZLLPYLIISO-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.27
Rot. Bonds7

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

cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 654617) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID654617
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Namecyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1
InChIInChI=1S/C17H19ClN2O4S/c18-12-6-8-13(9-7-12)22-10-15-19-20-17(24-15)25-11-16(21)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyTZSIZLLPYLIISO-UHFFFAOYSA-N
XLogP4.27
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 654617) is cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is TZSIZLLPYLIISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c18-12-6-8-13(9-7-12)22-10-15-19-20-17(24-15)25-11-16(21)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2.
What are the key properties of cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 382.87 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 654617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).