[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone

C21H23N4O2+ — CID 9092492

IUPAC[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
SMILESCc1cccc(C[NH+]2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)c1
InChIInChI=1S/C21H22N4O2/c1-16-3-2-4-17(13-16)14-24-9-11-25(12-10-24)21(26)19-7-5-18(6-8-19)20-23-22-15-27-20/h2-8,13,15H,9-12,14H2,1H3/p+1
InChIKeyIYAXUYFSHNXESI-UHFFFAOYSA-O
MW363.44 g/mol
LogP1.59
Rot. Bonds4

About [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone

[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone (PubChem CID 9092492) has the molecular formula C21H23N4O2+ and a molecular weight of 363.44 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
PubChem CID9092492
Molecular FormulaC21H23N4O2+
Molecular Weight363.44 g/mol
Exact Mass363.18
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
SMILESCc1cccc(C[NH+]2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)c1
InChIInChI=1S/C21H22N4O2/c1-16-3-2-4-17(13-16)14-24-9-11-25(12-10-24)21(26)19-7-5-18(6-8-19)20-23-22-15-27-20/h2-8,13,15H,9-12,14H2,1H3/p+1
InChIKeyIYAXUYFSHNXESI-UHFFFAOYSA-O
XLogP1.59
TPSA63.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498
(4-benzylpiperazin-1-yl)-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 9071302
azepan-1-yl-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 8869673
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9105645
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone (CID 9092492) is [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone is Cc1cccc(C[NH+]2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
The InChIKey is IYAXUYFSHNXESI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O2/c1-16-3-2-4-17(13-16)14-24-9-11-25(12-10-24)21(26)19-7-5-18(6-8-19)20-23-22-15-27-20/h2-8,13,15H,9-12,14H2,1H3/p+1.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone has a molecular weight of 363.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 9092492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).