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

C18H21ClN2O4S — CID 649683

IUPACcyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)ccc1Cl
InChIInChI=1S/C18H21ClN2O4S/c1-12-9-14(7-8-15(12)19)23-10-16-20-21-18(25-16)26-11-17(22)24-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3
InChIKeyUMEOPHQQBSDQNG-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.58
Rot. Bonds7

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

cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 649683) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID649683
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Namecyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)ccc1Cl
InChIInChI=1S/C18H21ClN2O4S/c1-12-9-14(7-8-15(12)19)23-10-16-20-21-18(25-16)26-11-17(22)24-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3
InChIKeyUMEOPHQQBSDQNG-UHFFFAOYSA-N
XLogP4.58
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.58
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-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 649683) is cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)ccc1Cl.
What is the InChIKey of cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is UMEOPHQQBSDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-12-9-14(7-8-15(12)19)23-10-16-20-21-18(25-16)26-11-17(22)24-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3.
What are the key properties of cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 396.90 g/mol, XLogP of 4.58, 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-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 649683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).