cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H22N4O3S2 — CID 656332

IUPACcyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1
InChIInChI=1S/C17H22N4O3S2/c1-11-8-12(2)19-16(18-11)25-9-14-20-21-17(24-14)26-10-15(22)23-13-6-4-3-5-7-13/h8,13H,3-7,9-10H2,1-2H3
InChIKeyMOBVEOYFWXRYPX-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.74
Rot. Bonds7

About cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 656332) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID656332
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Namecyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1
InChIInChI=1S/C17H22N4O3S2/c1-11-8-12(2)19-16(18-11)25-9-14-20-21-17(24-14)26-10-15(22)23-13-6-4-3-5-7-13/h8,13H,3-7,9-10H2,1-2H3
InChIKeyMOBVEOYFWXRYPX-UHFFFAOYSA-N
XLogP3.74
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[(5-{[(4,6-Dimethylpyrimidin-2-YL)sulfanyl]methyl}-1,3,4-oxadiazol-2-YL)sulfanyl]acetamide
CID 3167546
Ethyl 2-[(5-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 15945695
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 650087
Methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 950294
Ethyl [(5-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 44585477
4-[2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine
CID 1170111
2-{[2-(Cyclohexyloxy)ethyl]sulfanyl}-5,7-dimethyl-[1,2,4-]triazolo[1,5-a]pyrimidine
CID 86719332
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 175319189
Propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 7183314
Butyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 16256516
Ethyl 2-{5-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-1,3,4-oxadiazol-2-ylthio}a cetate
CID 16637383
ethyl (2R)-2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 92329550

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 656332) is cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1.
What is the InChIKey of cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is MOBVEOYFWXRYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-11-8-12(2)19-16(18-11)25-9-14-20-21-17(24-14)26-10-15(22)23-13-6-4-3-5-7-13/h8,13H,3-7,9-10H2,1-2H3.
What are the key properties of cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 394.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 656332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).