[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate

C23H36N2O4S — CID 177225833

IUPAC[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate
SMILESCCCCCCOc1nsnc1C1=CCCC(CC(C)COC(=O)CCC(C)=O)C1
InChIInChI=1S/C23H36N2O4S/c1-4-5-6-7-13-28-23-22(24-30-25-23)20-10-8-9-19(15-20)14-17(2)16-29-21(27)12-11-18(3)26/h10,17,19H,4-9,11-16H2,1-3H3
InChIKeyMUPIPWJPNFVYFR-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.62
Rot. Bonds14

About [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate

[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate (PubChem CID 177225833) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate.

Molecular Properties

Compound Name[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate
PubChem CID177225833
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate
SMILESCCCCCCOc1nsnc1C1=CCCC(CC(C)COC(=O)CCC(C)=O)C1
InChIInChI=1S/C23H36N2O4S/c1-4-5-6-7-13-28-23-22(24-30-25-23)20-10-8-9-19(15-20)14-17(2)16-29-21(27)12-11-18(3)26/h10,17,19H,4-9,11-16H2,1-3H3
InChIKeyMUPIPWJPNFVYFR-UHFFFAOYSA-N
XLogP5.62
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate
CID 177226212
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
CID 172567652
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
CID 172567387
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate
CID 172566800
[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate
CID 177097937
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide
CID 172566852
tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate
CID 177224895
butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide
CID 172566970
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl propyl carbonate;methoxymethane
CID 177225638
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl 3-methylbutanoate iodide
CID 172566949
[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate
CID 177226657
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+)
CID 177225403

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate?
The IUPAC name of [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate (CID 177225833) is [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate.
What is the SMILES notation for [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate?
The canonical SMILES for [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate is CCCCCCOc1nsnc1C1=CCCC(CC(C)COC(=O)CCC(C)=O)C1.
What is the InChIKey of [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate?
The InChIKey is MUPIPWJPNFVYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-4-5-6-7-13-28-23-22(24-30-25-23)20-10-8-9-19(15-20)14-17(2)16-29-21(27)12-11-18(3)26/h10,17,19H,4-9,11-16H2,1-3H3.
What are the key properties of [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate?
[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate has a molecular weight of 436.62 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate is sourced from PubChem (CID 177225833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).