(Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one

C24H36N2O2S — CID 24950687

IUPAC(Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2cccs2)o1
InChIInChI=1S/C24H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)23-25-26-24(28-23)22-19-17-20-29-22/h9-10,17,19-20H,2-8,11-16,18H2,1H3/b10-9-
InChIKeyXBPLQSOZMVICNX-KTKRTIGZSA-N
MW416.63 g/mol
LogP8.02
Rot. Bonds17

About (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one

(Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one (PubChem CID 24950687) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
PubChem CID24950687
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC Name(Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2cccs2)o1
InChIInChI=1S/C24H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)23-25-26-24(28-23)22-19-17-20-29-22/h9-10,17,19-20H,2-8,11-16,18H2,1H3/b10-9-
InChIKeyXBPLQSOZMVICNX-KTKRTIGZSA-N
XLogP8.02
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one (CID 24950687) is (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2cccs2)o1.
What is the InChIKey of (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one?
The InChIKey is XBPLQSOZMVICNX-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)23-25-26-24(28-23)22-19-17-20-29-22/h9-10,17,19-20H,2-8,11-16,18H2,1H3/b10-9-.
What are the key properties of (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one?
(Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one has a molecular weight of 416.63 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 24950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).