(E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide

C18H24N2O3S — CID 171407278

IUPAC(E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide
SMILESC#Cc1nc(/C=C/CCCCCC(=O)NOC2CCCCO2)cs1
InChIInChI=1S/C18H24N2O3S/c1-2-17-19-15(14-24-17)10-6-4-3-5-7-11-16(21)20-23-18-12-8-9-13-22-18/h1,6,10,14,18H,3-5,7-9,11-13H2,(H,20,21)/b10-6+
InChIKeyMBJQFNRHYCIMDG-UXBLZVDNSA-N
MW348.47 g/mol
LogP3.66
Rot. Bonds9

About (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide

(E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide (PubChem CID 171407278) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide.

Molecular Properties

Compound Name(E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide
PubChem CID171407278
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide
SMILESC#Cc1nc(/C=C/CCCCCC(=O)NOC2CCCCO2)cs1
InChIInChI=1S/C18H24N2O3S/c1-2-17-19-15(14-24-17)10-6-4-3-5-7-11-16(21)20-23-18-12-8-9-13-22-18/h1,6,10,14,18H,3-5,7-9,11-13H2,(H,20,21)/b10-6+
InChIKeyMBJQFNRHYCIMDG-UXBLZVDNSA-N
XLogP3.66
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide?
The IUPAC name of (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide (CID 171407278) is (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide.
What is the SMILES notation for (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide?
The canonical SMILES for (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide is C#Cc1nc(/C=C/CCCCCC(=O)NOC2CCCCO2)cs1.
What is the InChIKey of (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide?
The InChIKey is MBJQFNRHYCIMDG-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-17-19-15(14-24-17)10-6-4-3-5-7-11-16(21)20-23-18-12-8-9-13-22-18/h1,6,10,14,18H,3-5,7-9,11-13H2,(H,20,21)/b10-6+.
What are the key properties of (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide?
(E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide has a molecular weight of 348.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(2-ethynyl-1,3-thiazol-4-yl)-N-(oxan-2-yloxy)oct-7-enamide is sourced from PubChem (CID 171407278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).