5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione

C22H25FN2O5S — CID 58763409

IUPAC5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OCCC2SC(=O)NC2=O)C1
InChIInChI=1S/C22H25FN2O5S/c1-13-18(24-21(30-13)14-5-7-15(23)8-6-14)12-29-17-4-2-3-16(11-17)28-10-9-19-20(26)25-22(27)31-19/h5-8,16-17,19H,2-4,9-12H2,1H3,(H,25,26,27)
InChIKeyOVENCPBVLYTOHM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.38
Rot. Bonds8

About 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione

5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58763409) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione
PubChem CID58763409
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OCCC2SC(=O)NC2=O)C1
InChIInChI=1S/C22H25FN2O5S/c1-13-18(24-21(30-13)14-5-7-15(23)8-6-14)12-29-17-4-2-3-16(11-17)28-10-9-19-20(26)25-22(27)31-19/h5-8,16-17,19H,2-4,9-12H2,1H3,(H,25,26,27)
InChIKeyOVENCPBVLYTOHM-UHFFFAOYSA-N
XLogP4.38
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione (CID 58763409) is 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OCCC2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVENCPBVLYTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-13-18(24-21(30-13)14-5-7-15(23)8-6-14)12-29-17-4-2-3-16(11-17)28-10-9-19-20(26)25-22(27)31-19/h5-8,16-17,19H,2-4,9-12H2,1H3,(H,25,26,27).
What are the key properties of 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione?
5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58763409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).