3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole

C25H34N2O2S — CID 22995216

IUPAC3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(OCCCCCC)nc3)on2)s1
InChIInChI=1S/C25H34N2O2S/c1-3-5-7-9-10-12-21-14-15-24(30-21)22-18-23(29-27-22)20-13-16-25(26-19-20)28-17-11-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeyQQDVTKOCQSSXGV-UHFFFAOYSA-N
MW426.63 g/mol
LogP7.94
Rot. Bonds14

About 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole

3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole (PubChem CID 22995216) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole
PubChem CID22995216
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(OCCCCCC)nc3)on2)s1
InChIInChI=1S/C25H34N2O2S/c1-3-5-7-9-10-12-21-14-15-24(30-21)22-18-23(29-27-22)20-13-16-25(26-19-20)28-17-11-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeyQQDVTKOCQSSXGV-UHFFFAOYSA-N
XLogP7.94
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 57.94
H-Bond Donors ≤ 50
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 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole?
The IUPAC name of 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole (CID 22995216) is 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole.
What is the SMILES notation for 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole?
The canonical SMILES for 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole is CCCCCCCc1ccc(-c2cc(-c3ccc(OCCCCCC)nc3)on2)s1.
What is the InChIKey of 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole?
The InChIKey is QQDVTKOCQSSXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-3-5-7-9-10-12-21-14-15-24(30-21)22-18-23(29-27-22)20-13-16-25(26-19-20)28-17-11-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3.
What are the key properties of 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole?
3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole has a molecular weight of 426.63 g/mol, XLogP of 7.94, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-heptylthiophen-2-yl)-5-(6-hexoxy-3-pyridinyl)-1,2-oxazole is sourced from PubChem (CID 22995216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).