2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C21H25N4O+ — CID 8582628

IUPAC2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cccc(N2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)c1C
InChIInChI=1S/C21H24N4O/c1-16-7-6-10-19(17(16)2)25-13-11-24(12-14-25)15-20-22-23-21(26-20)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1
InChIKeyIFTJKUWWLOKTEY-UHFFFAOYSA-O
MW349.46 g/mol
LogP2.26
Rot. Bonds4

About 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 8582628) has the molecular formula C21H25N4O+ and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID8582628
Molecular FormulaC21H25N4O+
Molecular Weight349.46 g/mol
Exact Mass349.20
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cccc(N2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)c1C
InChIInChI=1S/C21H24N4O/c1-16-7-6-10-19(17(16)2)25-13-11-24(12-14-25)15-20-22-23-21(26-20)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1
InChIKeyIFTJKUWWLOKTEY-UHFFFAOYSA-O
XLogP2.26
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8541888
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 20944444
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 40669203
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 8582628) is 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is Cc1cccc(N2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is IFTJKUWWLOKTEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O/c1-16-7-6-10-19(17(16)2)25-13-11-24(12-14-25)15-20-22-23-21(26-20)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3/p+1.
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 349.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 8582628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).