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

C18H22N2O4S — CID 648403

IUPACcyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1
InChIInChI=1S/C18H22N2O4S/c1-13-6-5-9-15(10-13)22-11-16-19-20-18(24-16)25-12-17(21)23-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
InChIKeyGFLXXNWIDGSKQA-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.93
Rot. Bonds7

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

cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 648403) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID648403
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namecyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1
InChIInChI=1S/C18H22N2O4S/c1-13-6-5-9-15(10-13)22-11-16-19-20-18(24-16)25-12-17(21)23-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
InChIKeyGFLXXNWIDGSKQA-UHFFFAOYSA-N
XLogP3.93
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 864816
CID 864816
CID 1134808
CID 1134808
CID 864835
CID 864835
CID 866200
CID 866200
CID 648640
CID 648640
CID 649683
CID 649683
CID 655119
CID 655119
CID 862340
CID 862340
CID 865830
CID 865830
CID 2399766
CID 2399766
CID 855965
CID 855965
CID 3138212
CID 3138212

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 648403) is cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1.
What is the InChIKey of cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GFLXXNWIDGSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13-6-5-9-15(10-13)22-11-16-19-20-18(24-16)25-12-17(21)23-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3.
What are the key properties of cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 362.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).