(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C23H32N2O6S — CID 42963568

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)OC3CC(C)CCC3C(C)C)o2)cc(OC)c1OC
InChIInChI=1S/C23H32N2O6S/c1-13(2)16-8-7-14(3)9-17(16)30-20(26)12-32-23-25-24-22(31-23)15-10-18(27-4)21(29-6)19(11-15)28-5/h10-11,13-14,16-17H,7-9,12H2,1-6H3
InChIKeyUUGSBVMCKMZTSD-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.86
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 42963568) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID42963568
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)OC3CC(C)CCC3C(C)C)o2)cc(OC)c1OC
InChIInChI=1S/C23H32N2O6S/c1-13(2)16-8-7-14(3)9-17(16)30-20(26)12-32-23-25-24-22(31-23)15-10-18(27-4)21(29-6)19(11-15)28-5/h10-11,13-14,16-17H,7-9,12H2,1-6H3
InChIKeyUUGSBVMCKMZTSD-UHFFFAOYSA-N
XLogP4.86
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11908272
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11918456
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9361947
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9343598
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557
[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 26829120
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 51695527
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 42963568) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1cc(-c2nnc(SCC(=O)OC3CC(C)CCC3C(C)C)o2)cc(OC)c1OC.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is UUGSBVMCKMZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-13(2)16-8-7-14(3)9-17(16)30-20(26)12-32-23-25-24-22(31-23)15-10-18(27-4)21(29-6)19(11-15)28-5/h10-11,13-14,16-17H,7-9,12H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 464.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 42963568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).