5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

C27H36N2O4S — CID 58763419

IUPAC5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1oc(-c2ccc(CC(C)C)cc2)nc1CO[C@H]1CCC[C@@H](CCC2SC(=O)NC2=O)C1
InChIInChI=1S/C27H36N2O4S/c1-4-23-22(28-26(33-23)20-11-8-19(9-12-20)14-17(2)3)16-32-21-7-5-6-18(15-21)10-13-24-25(30)29-27(31)34-24/h8-9,11-12,17-18,21,24H,4-7,10,13-16H2,1-3H3,(H,29,30,31)/t18-,21-,24?/m0/s1
InChIKeyVSZSYXNFYVVAMV-BNVZOUMQSA-N
MW484.66 g/mol
LogP6.31
Rot. Bonds10

About 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58763419) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID58763419
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC Name5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1oc(-c2ccc(CC(C)C)cc2)nc1CO[C@H]1CCC[C@@H](CCC2SC(=O)NC2=O)C1
InChIInChI=1S/C27H36N2O4S/c1-4-23-22(28-26(33-23)20-11-8-19(9-12-20)14-17(2)3)16-32-21-7-5-6-18(15-21)10-13-24-25(30)29-27(31)34-24/h8-9,11-12,17-18,21,24H,4-7,10,13-16H2,1-3H3,(H,29,30,31)/t18-,21-,24?/m0/s1
InChIKeyVSZSYXNFYVVAMV-BNVZOUMQSA-N
XLogP6.31
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (CID 58763419) is 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is CCc1oc(-c2ccc(CC(C)C)cc2)nc1CO[C@H]1CCC[C@@H](CCC2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VSZSYXNFYVVAMV-BNVZOUMQSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-4-23-22(28-26(33-23)20-11-8-19(9-12-20)14-17(2)3)16-32-21-7-5-6-18(15-21)10-13-24-25(30)29-27(31)34-24/h8-9,11-12,17-18,21,24H,4-7,10,13-16H2,1-3H3,(H,29,30,31)/t18-,21-,24?/m0/s1.
What are the key properties of 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 484.66 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58763419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).