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

C21H28N2O3S — CID 11918456

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1ccc(-c2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)o2)cc1
InChIInChI=1S/C21H28N2O3S/c1-13(2)17-10-7-15(4)11-18(17)25-19(24)12-27-21-23-22-20(26-21)16-8-5-14(3)6-9-16/h5-6,8-9,13,15,17-18H,7,10-12H2,1-4H3/t15-,17+,18+/m0/s1
InChIKeyPRNGASTVMTYGMZ-CGTJXYLNSA-N
MW388.53 g/mol
LogP5.14
Rot. Bonds6

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

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 11918456) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID11918456
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1ccc(-c2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)o2)cc1
InChIInChI=1S/C21H28N2O3S/c1-13(2)17-10-7-15(4)11-18(17)25-19(24)12-27-21-23-22-20(26-21)16-8-5-14(3)6-9-16/h5-6,8-9,13,15,17-18H,7,10-12H2,1-4H3/t15-,17+,18+/m0/s1
InChIKeyPRNGASTVMTYGMZ-CGTJXYLNSA-N
XLogP5.14
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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,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
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 42963568
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9343598
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 11899218
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7897484
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 25390278
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926041

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 11918456) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1ccc(-c2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)o2)cc1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PRNGASTVMTYGMZ-CGTJXYLNSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-13(2)17-10-7-15(4)11-18(17)25-19(24)12-27-21-23-22-20(26-21)16-8-5-14(3)6-9-16/h5-6,8-9,13,15,17-18H,7,10-12H2,1-4H3/t15-,17+,18+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 388.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 11918456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).