4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide

C27H38N2O4S — CID 142936354

IUPAC4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide
SMILESCCc1oc(-c2ccc(C(C)C)cc2)nc1COC1CCCC(CCC(SC)C(=O)NC=O)C1
InChIInChI=1S/C27H38N2O4S/c1-5-24-23(29-27(33-24)21-12-10-20(11-13-21)18(2)3)16-32-22-8-6-7-19(15-22)9-14-25(34-4)26(31)28-17-30/h10-13,17-19,22,25H,5-9,14-16H2,1-4H3,(H,28,30,31)
InChIKeyZIZBEFGODJOVJR-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.89
Rot. Bonds12

About 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide

4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide (PubChem CID 142936354) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide.

Molecular Properties

Compound Name4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide
PubChem CID142936354
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide
SMILESCCc1oc(-c2ccc(C(C)C)cc2)nc1COC1CCCC(CCC(SC)C(=O)NC=O)C1
InChIInChI=1S/C27H38N2O4S/c1-5-24-23(29-27(33-24)21-12-10-20(11-13-21)18(2)3)16-32-22-8-6-7-19(15-22)9-14-25(34-4)26(31)28-17-30/h10-13,17-19,22,25H,5-9,14-16H2,1-4H3,(H,28,30,31)
InChIKeyZIZBEFGODJOVJR-UHFFFAOYSA-N
XLogP5.89
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659175
2-[[(1R,3S)-3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
CID 58951535
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
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid
CID 59659289
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11589732
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
CID 172695402
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 67214865
2-[[(1R,3S)-3-[[5-ethyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
CID 58951533
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal
CID 142936496
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid
CID 69243582
4-(iodomethyl)-2-(4-propan-2-ylphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 68881279

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide?
The IUPAC name of 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide (CID 142936354) is 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide.
What is the SMILES notation for 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide?
The canonical SMILES for 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide is CCc1oc(-c2ccc(C(C)C)cc2)nc1COC1CCCC(CCC(SC)C(=O)NC=O)C1.
What is the InChIKey of 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide?
The InChIKey is ZIZBEFGODJOVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-5-24-23(29-27(33-24)21-12-10-20(11-13-21)18(2)3)16-32-22-8-6-7-19(15-22)9-14-25(34-4)26(31)28-17-30/h10-13,17-19,22,25H,5-9,14-16H2,1-4H3,(H,28,30,31).
What are the key properties of 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide?
4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide has a molecular weight of 486.68 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-ethyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]-N-formyl-2-methylsulfanylbutanamide is sourced from PubChem (CID 142936354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).