2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one

C21H24N4O4S — CID 55518538

IUPAC2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(OC(C)C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-15(28-17-7-5-16(27-2)6-8-17)21(26)25-11-9-24(10-12-25)14-19-22-20(23-29-19)18-4-3-13-30-18/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyJOHSQXJZYNYSRA-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.92
Rot. Bonds7

About 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one

2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 55518538) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID55518538
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(OC(C)C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-15(28-17-7-5-16(27-2)6-8-17)21(26)25-11-9-24(10-12-25)14-19-22-20(23-29-19)18-4-3-13-30-18/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyJOHSQXJZYNYSRA-UHFFFAOYSA-N
XLogP2.92
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609977
2-(4-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609995
2-(2-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 46581611
2-(4-chlorophenoxy)-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-1-one
CID 55447010
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55691267
(2-fluoro-4-methoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 25488892
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 46533225
2-(4-tert-butylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 26084009
N-[1-(4-methoxyphenyl)ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928905
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 46412874

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one (CID 55518538) is 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(OC(C)C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is JOHSQXJZYNYSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-15(28-17-7-5-16(27-2)6-8-17)21(26)25-11-9-24(10-12-25)14-19-22-20(23-29-19)18-4-3-13-30-18/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 428.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55518538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).