3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole

C19H17N3O2S2 — CID 46395003

IUPAC3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1
InChIInChI=1S/C19H17N3O2S2/c1-2-9-23-14-7-5-13(6-8-14)19-21-17(24-22-19)11-18-20-15(12-26-18)16-4-3-10-25-16/h3-8,10,12H,2,9,11H2,1H3
InChIKeySMPMOXFEWWKDKH-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.30
Rot. Bonds7

About 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole

3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole (PubChem CID 46395003) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
PubChem CID46395003
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1
InChIInChI=1S/C19H17N3O2S2/c1-2-9-23-14-7-5-13(6-8-14)19-21-17(24-22-19)11-18-20-15(12-26-18)16-4-3-10-25-16/h3-8,10,12H,2,9,11H2,1H3
InChIKeySMPMOXFEWWKDKH-UHFFFAOYSA-N
XLogP5.30
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole (CID 46395003) is 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole is CCCOc1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is SMPMOXFEWWKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-2-9-23-14-7-5-13(6-8-14)19-21-17(24-22-19)11-18-20-15(12-26-18)16-4-3-10-25-16/h3-8,10,12H,2,9,11H2,1H3.
What are the key properties of 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 383.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46395003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).