2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C20H23ClN4O+2 — CID 9258221

IUPAC2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1cccc(C[NH+]2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)c1
InChIInChI=1S/C20H21ClN4O/c21-18-8-4-5-16(13-18)14-24-9-11-25(12-10-24)15-19-22-23-20(26-19)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2/p+2
InChIKeyFNAXPGQLBMYASF-UHFFFAOYSA-P
MW370.88 g/mol
LogP0.87
Rot. Bonds5

About 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 9258221) has the molecular formula C20H23ClN4O+2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID9258221
Molecular FormulaC20H23ClN4O+2
Molecular Weight370.88 g/mol
Exact Mass370.15
IUPAC Name2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1cccc(C[NH+]2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)c1
InChIInChI=1S/C20H21ClN4O/c21-18-8-4-5-16(13-18)14-24-9-11-25(12-10-24)15-19-22-23-20(26-19)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2/p+2
InChIKeyFNAXPGQLBMYASF-UHFFFAOYSA-P
XLogP0.87
TPSA47.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8721170
1-[(3-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110615846
1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988360
4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19542259
3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
CID 9043524
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[2-(3-chlorophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656035
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8541888
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 9258221) is 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is Clc1cccc(C[NH+]2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)c1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FNAXPGQLBMYASF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H21ClN4O/c21-18-8-4-5-16(13-18)14-24-9-11-25(12-10-24)15-19-22-23-20(26-19)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2/p+2.
What are the key properties of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 370.88 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 9258221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).