[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C21H30N4O2S — CID 11899218

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(-n2nnnc2SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)c1
InChIInChI=1S/C21H30N4O2S/c1-13(2)17-8-6-15(4)11-19(17)27-20(26)12-28-21-22-23-24-25(21)18-9-7-14(3)10-16(18)5/h7,9-10,13,15,17,19H,6,8,11-12H2,1-5H3/t15-,17+,19-/m0/s1
InChIKeyUJKCDXZXEBSPGW-WDYCEAGBSA-N
MW402.56 g/mol
LogP4.38
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 11899218) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID11899218
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(-n2nnnc2SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)c1
InChIInChI=1S/C21H30N4O2S/c1-13(2)17-8-6-15(4)11-19(17)27-20(26)12-28-21-22-23-24-25(21)18-9-7-14(3)10-16(18)5/h7,9-10,13,15,17,19H,6,8,11-12H2,1-5H3/t15-,17+,19-/m0/s1
InChIKeyUJKCDXZXEBSPGW-WDYCEAGBSA-N
XLogP4.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate 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,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 25423153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374374
cyclohexyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 858448
butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 84602659
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl)acetate
CID 132514997
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
N-cycloheptyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5023193
[(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
N-[(1R)-1-(1-adamantyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674344
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 7971296

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 11899218) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is Cc1ccc(-n2nnnc2SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(C)c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is UJKCDXZXEBSPGW-WDYCEAGBSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-13(2)17-8-6-15(4)11-19(17)27-20(26)12-28-21-22-23-24-25(21)18-9-7-14(3)10-16(18)5/h7,9-10,13,15,17,19H,6,8,11-12H2,1-5H3/t15-,17+,19-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 402.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 11899218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).