3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C24H22N4O4S — CID 87428360

IUPAC3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESC=CCCOc1cc(Oc2ccc(-c3nnc(C)o3)cc2)cc(C(=O)Nc2ncc(C)s2)c1
InChIInChI=1S/C24H22N4O4S/c1-4-5-10-30-20-11-18(22(29)26-24-25-14-15(2)33-24)12-21(13-20)32-19-8-6-17(7-9-19)23-28-27-16(3)31-23/h4,6-9,11-14H,1,5,10H2,2-3H3,(H,25,26,29)
InChIKeyLCPDQSFKFDDHKO-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.81
Rot. Bonds9

About 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 87428360) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID87428360
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESC=CCCOc1cc(Oc2ccc(-c3nnc(C)o3)cc2)cc(C(=O)Nc2ncc(C)s2)c1
InChIInChI=1S/C24H22N4O4S/c1-4-5-10-30-20-11-18(22(29)26-24-25-14-15(2)33-24)12-21(13-20)32-19-8-6-17(7-9-19)23-28-27-16(3)31-23/h4,6-9,11-14H,1,5,10H2,2-3H3,(H,25,26,29)
InChIKeyLCPDQSFKFDDHKO-UHFFFAOYSA-N
XLogP5.81
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 87428360) is 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is C=CCCOc1cc(Oc2ccc(-c3nnc(C)o3)cc2)cc(C(=O)Nc2ncc(C)s2)c1.
What is the InChIKey of 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is LCPDQSFKFDDHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-4-5-10-30-20-11-18(22(29)26-24-25-14-15(2)33-24)12-21(13-20)32-19-8-6-17(7-9-19)23-28-27-16(3)31-23/h4,6-9,11-14H,1,5,10H2,2-3H3,(H,25,26,29).
What are the key properties of 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 462.53 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87428360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).