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

C21H26N2O5S — CID 9361947

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C21H26N2O5S/c1-12(2)15-6-4-13(3)8-17(15)27-19(24)10-29-21-23-22-20(28-21)14-5-7-16-18(9-14)26-11-25-16/h5,7,9,12-13,15,17H,4,6,8,10-11H2,1-3H3/t13-,15+,17-/m1/s1
InChIKeyZEZHPTQNXPMEAL-UKPHBRMFSA-N
MW418.52 g/mol
LogP4.56
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 9361947) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID9361947
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C21H26N2O5S/c1-12(2)15-6-4-13(3)8-17(15)27-19(24)10-29-21-23-22-20(28-21)14-5-7-16-18(9-14)26-11-25-16/h5,7,9,12-13,15,17H,4,6,8,10-11H2,1-3H3/t13-,15+,17-/m1/s1
InChIKeyZEZHPTQNXPMEAL-UKPHBRMFSA-N
XLogP4.56
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11918456
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11908272
(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
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2089178
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696256
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7857288

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [(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) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is ZEZHPTQNXPMEAL-UKPHBRMFSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-12(2)15-6-4-13(3)8-17(15)27-19(24)10-29-21-23-22-20(28-21)14-5-7-16-18(9-14)26-11-25-16/h5,7,9,12-13,15,17H,4,6,8,10-11H2,1-3H3/t13-,15+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 418.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 9361947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).