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

C26H34N2O4S — CID 58763389

IUPAC5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-c2nc(CO[C@H]3CCC[C@@H](CCC4SC(=O)NC4=O)C3)c(C(C)C)o2)cc1C
InChIInChI=1S/C26H34N2O4S/c1-15(2)23-21(27-25(32-23)19-10-8-16(3)17(4)12-19)14-31-20-7-5-6-18(13-20)9-11-22-24(29)28-26(30)33-22/h8,10,12,15,18,20,22H,5-7,9,11,13-14H2,1-4H3,(H,28,29,30)/t18-,20-,22?/m0/s1
InChIKeyDGJZOMHXERRZBD-LCODYBDSSA-N
MW470.64 g/mol
LogP6.29
Rot. Bonds8

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

5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58763389) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID58763389
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-c2nc(CO[C@H]3CCC[C@@H](CCC4SC(=O)NC4=O)C3)c(C(C)C)o2)cc1C
InChIInChI=1S/C26H34N2O4S/c1-15(2)23-21(27-25(32-23)19-10-8-16(3)17(4)12-19)14-31-20-7-5-6-18(13-20)9-11-22-24(29)28-26(30)33-22/h8,10,12,15,18,20,22H,5-7,9,11,13-14H2,1-4H3,(H,28,29,30)/t18-,20-,22?/m0/s1
InChIKeyDGJZOMHXERRZBD-LCODYBDSSA-N
XLogP6.29
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.29
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-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-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-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (CID 58763389) is 5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-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-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](CCC4SC(=O)NC4=O)C3)c(C(C)C)o2)cc1C.
What is the InChIKey of 5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DGJZOMHXERRZBD-LCODYBDSSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-15(2)23-21(27-25(32-23)19-10-8-16(3)17(4)12-19)14-31-20-7-5-6-18(13-20)9-11-22-24(29)28-26(30)33-22/h8,10,12,15,18,20,22H,5-7,9,11,13-14H2,1-4H3,(H,28,29,30)/t18-,20-,22?/m0/s1.
What are the key properties of 5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
5-[2-[(1S,3S)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.64 g/mol, XLogP of 6.29, 8 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-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58763389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).