2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid

C26H37NO4S — CID 69243582

IUPAC2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid
SMILESCCCCCC(SC[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1)C(=O)O
InChIInChI=1S/C26H37NO4S/c1-4-5-6-10-24(26(28)29)32-17-20-8-7-9-22(15-20)30-16-23-19(3)31-25(27-23)21-13-11-18(2)12-14-21/h11-14,20,22,24H,4-10,15-17H2,1-3H3,(H,28,29)/t20-,22+,24?/m0/s1
InChIKeyITFLYMSQFDOPIU-GWKQTIPISA-N
MW459.65 g/mol
LogP6.80
Rot. Bonds12

About 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid

2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid (PubChem CID 69243582) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid
PubChem CID69243582
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Name2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid
SMILESCCCCCC(SC[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1)C(=O)O
InChIInChI=1S/C26H37NO4S/c1-4-5-6-10-24(26(28)29)32-17-20-8-7-9-22(15-20)30-16-23-19(3)31-25(27-23)21-13-11-18(2)12-14-21/h11-14,20,22,24H,4-10,15-17H2,1-3H3,(H,28,29)/t20-,22+,24?/m0/s1
InChIKeyITFLYMSQFDOPIU-GWKQTIPISA-N
XLogP6.80
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid?
The IUPAC name of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid (CID 69243582) is 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid.
What is the SMILES notation for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid?
The canonical SMILES for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid is CCCCCC(SC[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1)C(=O)O.
What is the InChIKey of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid?
The InChIKey is ITFLYMSQFDOPIU-GWKQTIPISA-N. The full InChI is InChI=1S/C26H37NO4S/c1-4-5-6-10-24(26(28)29)32-17-20-8-7-9-22(15-20)30-16-23-19(3)31-25(27-23)21-13-11-18(2)12-14-21/h11-14,20,22,24H,4-10,15-17H2,1-3H3,(H,28,29)/t20-,22+,24?/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid?
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid has a molecular weight of 459.65 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid is sourced from PubChem (CID 69243582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).