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

C21H24N4O3S — CID 24609977

IUPAC2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-5-7-17(8-6-15)27-16(2)21(26)25-11-9-24(10-12-25)14-19-22-20(23-28-19)18-4-3-13-29-18/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyJQCJMXBEYQIZMS-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.22
Rot. Bonds6

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

2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 24609977) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID24609977
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-5-7-17(8-6-15)27-16(2)21(26)25-11-9-24(10-12-25)14-19-22-20(23-28-19)18-4-3-13-29-18/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyJQCJMXBEYQIZMS-UHFFFAOYSA-N
XLogP3.22
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
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
(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 25488740
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 46412874
(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-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
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
1-(2,5-dimethylphenyl)-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30126615

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-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-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one (CID 24609977) is 2-(4-methylphenoxy)-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-methylphenoxy)-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-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is JQCJMXBEYQIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-5-7-17(8-6-15)27-16(2)21(26)25-11-9-24(10-12-25)14-19-22-20(23-28-19)18-4-3-13-29-18/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 412.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24609977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).