2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile

C27H31N5O3 — CID 55939418

IUPAC2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)C(Oc4ccccc4C#N)C(C)C)CC3)n2)cc1
InChIInChI=1S/C27H31N5O3/c1-18(2)24(34-23-8-6-5-7-22(23)17-28)27(33)32-15-13-31(14-16-32)20(4)26-29-25(30-35-26)21-11-9-19(3)10-12-21/h5-12,18,20,24H,13-16H2,1-4H3
InChIKeyCRJOKJUQSREZAV-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.23
Rot. Bonds7

About 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile

2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile (PubChem CID 55939418) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
PubChem CID55939418
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)C(Oc4ccccc4C#N)C(C)C)CC3)n2)cc1
InChIInChI=1S/C27H31N5O3/c1-18(2)24(34-23-8-6-5-7-22(23)17-28)27(33)32-15-13-31(14-16-32)20(4)26-29-25(30-35-26)21-11-9-19(3)10-12-21/h5-12,18,20,24H,13-16H2,1-4H3
InChIKeyCRJOKJUQSREZAV-UHFFFAOYSA-N
XLogP4.23
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile (CID 55939418) is 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)C(Oc4ccccc4C#N)C(C)C)CC3)n2)cc1.
What is the InChIKey of 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
The InChIKey is CRJOKJUQSREZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-18(2)24(34-23-8-6-5-7-22(23)17-28)27(33)32-15-13-31(14-16-32)20(4)26-29-25(30-35-26)21-11-9-19(3)10-12-21/h5-12,18,20,24H,13-16H2,1-4H3.
What are the key properties of 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile has a molecular weight of 473.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 55939418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).