3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole

C35H57N3O5S — CID 86745259

IUPAC3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole
SMILESCCCCCCCCCCCCCCCc1cc(OCC(COCCCCCCCc2nccs2)Oc2cc(C)on2)no1
InChIInChI=1S/C35H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-31-27-33(37-43-31)40-29-32(41-34-26-30(2)42-38-34)28-39-24-20-17-14-16-19-22-35-36-23-25-44-35/h23,25-27,32H,3-22,24,28-29H2,1-2H3
InChIKeyRCJWCORARITIQK-UHFFFAOYSA-N
MW631.92 g/mol
LogP10.10
Rot. Bonds29

About 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole

3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole (PubChem CID 86745259) has the molecular formula C35H57N3O5S and a molecular weight of 631.92 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole
PubChem CID86745259
Molecular FormulaC35H57N3O5S
Molecular Weight631.92 g/mol
Exact Mass631.40
IUPAC Name3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole
SMILESCCCCCCCCCCCCCCCc1cc(OCC(COCCCCCCCc2nccs2)Oc2cc(C)on2)no1
InChIInChI=1S/C35H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-31-27-33(37-43-31)40-29-32(41-34-26-30(2)42-38-34)28-39-24-20-17-14-16-19-22-35-36-23-25-44-35/h23,25-27,32H,3-22,24,28-29H2,1-2H3
InChIKeyRCJWCORARITIQK-UHFFFAOYSA-N
XLogP10.10
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.92
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole?
The IUPAC name of 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole (CID 86745259) is 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole.
What is the SMILES notation for 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole?
The canonical SMILES for 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole is CCCCCCCCCCCCCCCc1cc(OCC(COCCCCCCCc2nccs2)Oc2cc(C)on2)no1.
What is the InChIKey of 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole?
The InChIKey is RCJWCORARITIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-31-27-33(37-43-31)40-29-32(41-34-26-30(2)42-38-34)28-39-24-20-17-14-16-19-22-35-36-23-25-44-35/h23,25-27,32H,3-22,24,28-29H2,1-2H3.
What are the key properties of 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole?
3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole has a molecular weight of 631.92 g/mol, XLogP of 10.10, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[7-(1,3-thiazol-2-yl)heptoxy]propoxy]-5-pentadecyl-1,2-oxazole is sourced from PubChem (CID 86745259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).