[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate

C23H32N2O5S — CID 21305052

IUPAC[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate
SMILESCC(=O)CC(CCCC1CCCCC1)c1nc(COS(=O)(=O)c2ccc(C)cc2)no1
InChIInChI=1S/C23H32N2O5S/c1-17-11-13-21(14-12-17)31(27,28)29-16-22-24-23(30-25-22)20(15-18(2)26)10-6-9-19-7-4-3-5-8-19/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyLCPCFJOERWZXCX-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.10
Rot. Bonds11

About [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate

[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 21305052) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID21305052
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate
SMILESCC(=O)CC(CCCC1CCCCC1)c1nc(COS(=O)(=O)c2ccc(C)cc2)no1
InChIInChI=1S/C23H32N2O5S/c1-17-11-13-21(14-12-17)31(27,28)29-16-22-24-23(30-25-22)20(15-18(2)26)10-6-9-19-7-4-3-5-8-19/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyLCPCFJOERWZXCX-UHFFFAOYSA-N
XLogP5.10
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
CID 163575482
(4R)-7-cyclohexyl-4-(3-ethyl-1,2,4-oxadiazol-5-yl)heptan-2-one
CID 58860994
6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21094489
6-cyclohexyl-3-[3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 22480784
(3R)-6-cyclohexyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)hexanoic acid
CID 59074822
5-[(4R)-1-cyclohexyl-6-oxoheptan-4-yl]-1,2,4-oxadiazole-3-carbonitrile
CID 59059375
(4R)-4-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-cyclohexylheptan-2-one
CID 59059333
6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 22733095
(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 16748572
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
6-cyclohexyl-N-hydroxy-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanamide
CID 22480896

Frequently Asked Questions

What is the IUPAC name of [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate (CID 21305052) is [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate is CC(=O)CC(CCCC1CCCCC1)c1nc(COS(=O)(=O)c2ccc(C)cc2)no1.
What is the InChIKey of [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LCPCFJOERWZXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-17-11-13-21(14-12-17)31(27,28)29-16-22-24-23(30-25-22)20(15-18(2)26)10-6-9-19-7-4-3-5-8-19/h11-14,19-20H,3-10,15-16H2,1-2H3.
What are the key properties of [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate?
[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 448.59 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21305052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).