3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole

C19H22N4O3 — CID 120837019

IUPAC3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(Cc3noc(CCC4CCNC4)n3)co2)cc1
InChIInChI=1S/C19H22N4O3/c1-24-16-5-3-14(4-6-16)19-21-15(12-25-19)10-17-22-18(26-23-17)7-2-13-8-9-20-11-13/h3-6,12-13,20H,2,7-11H2,1H3
InChIKeyHAEDZPYXSXUISL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.87
Rot. Bonds7

About 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole

3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole (PubChem CID 120837019) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
PubChem CID120837019
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(Cc3noc(CCC4CCNC4)n3)co2)cc1
InChIInChI=1S/C19H22N4O3/c1-24-16-5-3-14(4-6-16)19-21-15(12-25-19)10-17-22-18(26-23-17)7-2-13-8-9-20-11-13/h3-6,12-13,20H,2,7-11H2,1H3
InChIKeyHAEDZPYXSXUISL-UHFFFAOYSA-N
XLogP2.87
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole (CID 120837019) is 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(Cc3noc(CCC4CCNC4)n3)co2)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The InChIKey is HAEDZPYXSXUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-24-16-5-3-14(4-6-16)19-21-15(12-25-19)10-17-22-18(26-23-17)7-2-13-8-9-20-11-13/h3-6,12-13,20H,2,7-11H2,1H3.
What are the key properties of 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole has a molecular weight of 354.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 120837019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).