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

C22H30N2O3S — CID 11908272

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)o2)c1
InChIInChI=1S/C22H30N2O3S/c1-13(2)18-7-6-14(3)11-19(18)26-20(25)12-28-22-24-23-21(27-22)17-9-15(4)8-16(5)10-17/h8-10,13-14,18-19H,6-7,11-12H2,1-5H3/t14-,18-,19-/m1/s1
InChIKeyPQHBOXVYZYRPCM-NIKGAXFTSA-N
MW402.56 g/mol
LogP5.45
Rot. Bonds6

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 11908272) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID11908272
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)o2)c1
InChIInChI=1S/C22H30N2O3S/c1-13(2)18-7-6-14(3)11-19(18)26-20(25)12-28-22-24-23-21(27-22)17-9-15(4)8-16(5)10-17/h8-10,13-14,18-19H,6-7,11-12H2,1-5H3/t14-,18-,19-/m1/s1
InChIKeyPQHBOXVYZYRPCM-NIKGAXFTSA-N
XLogP5.45
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-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
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 42963568
[(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
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801673
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98298671
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 55319677
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60601711

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 11908272) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cc(C)cc(-c2nnc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)o2)c1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PQHBOXVYZYRPCM-NIKGAXFTSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-13(2)18-7-6-14(3)11-19(18)26-20(25)12-28-22-24-23-21(27-22)17-9-15(4)8-16(5)10-17/h8-10,13-14,18-19H,6-7,11-12H2,1-5H3/t14-,18-,19-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 402.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 11908272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).