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

C18H22N2O5S — CID 645759

IUPACcyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-22-14-9-8-12(10-15(14)23-2)17-19-20-18(25-17)26-11-16(21)24-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyOBECNIZPTUYLST-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.72
Rot. Bonds7

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

cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 645759) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID645759
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namecyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-22-14-9-8-12(10-15(14)23-2)17-19-20-18(25-17)26-11-16(21)24-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyOBECNIZPTUYLST-UHFFFAOYSA-N
XLogP3.72
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
Oxadiazole derivative, 20h
CID 44590376
Ethyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 330196
6,7-Dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 5689963
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
2-[[2-(4-Bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 1800983
1-Phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3236579
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-[[2-(3-Methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6480450
2-(3,4-Dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 683351
2-(3,4-Dimethoxyphenyl)-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 755411

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 645759) is cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC.
What is the InChIKey of cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OBECNIZPTUYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-22-14-9-8-12(10-15(14)23-2)17-19-20-18(25-17)26-11-16(21)24-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 378.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 645759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).