2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole

C17H18ClN6O+ — CID 8541888

IUPAC2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)o2)cc1
InChIInChI=1S/C17H17ClN6O/c18-14-4-2-13(3-5-14)16-22-21-15(25-16)12-23-8-10-24(11-9-23)17-19-6-1-7-20-17/h1-7H,8-12H2/p+1
InChIKeyPTWGCINFNFNOPX-UHFFFAOYSA-O
MW357.82 g/mol
LogP1.09
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 8541888) has the molecular formula C17H18ClN6O+ and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID8541888
Molecular FormulaC17H18ClN6O+
Molecular Weight357.82 g/mol
Exact Mass357.12
IUPAC Name2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)o2)cc1
InChIInChI=1S/C17H17ClN6O/c18-14-4-2-13(3-5-14)16-22-21-15(25-16)12-23-8-10-24(11-9-23)17-19-6-1-7-20-17/h1-7H,8-12H2/p+1
InChIKeyPTWGCINFNFNOPX-UHFFFAOYSA-O
XLogP1.09
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8541889
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570523
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopentanamine
CID 2513524
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole (CID 8541888) is 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole is Clc1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is PTWGCINFNFNOPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN6O/c18-14-4-2-13(3-5-14)16-22-21-15(25-16)12-23-8-10-24(11-9-23)17-19-6-1-7-20-17/h1-7H,8-12H2/p+1.
What are the key properties of 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 357.82 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8541888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).