2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole

C20H25N5O+2 — CID 8615854

IUPAC2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@@H](C)[NH+]3CCN(c4cccc[nH+]4)CC3)o2)c1
InChIInChI=1S/C20H23N5O/c1-15-6-5-7-17(14-15)20-23-22-19(26-20)16(2)24-10-12-25(13-11-24)18-8-3-4-9-21-18/h3-9,14,16H,10-13H2,1-2H3/p+2/t16-/m1/s1
InChIKeyAFICXMBHBUVILE-MRXNPFEDSA-P
MW351.45 g/mol
LogP1.33
Rot. Bonds4

About 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole

2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 8615854) has the molecular formula C20H25N5O+2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID8615854
Molecular FormulaC20H25N5O+2
Molecular Weight351.45 g/mol
Exact Mass351.20
IUPAC Name2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@@H](C)[NH+]3CCN(c4cccc[nH+]4)CC3)o2)c1
InChIInChI=1S/C20H23N5O/c1-15-6-5-7-17(14-15)20-23-22-19(26-20)16(2)24-10-12-25(13-11-24)18-8-3-4-9-21-18/h3-9,14,16H,10-13H2,1-2H3/p+2/t16-/m1/s1
InChIKeyAFICXMBHBUVILE-MRXNPFEDSA-P
XLogP1.33
TPSA60.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 8595357
ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 8544399
2-(3-methylphenyl)-5-[1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 17396975
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8559359
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9127251
[4-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-phenylmethanone
CID 8597061
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640784
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole (CID 8615854) is 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@@H](C)[NH+]3CCN(c4cccc[nH+]4)CC3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is AFICXMBHBUVILE-MRXNPFEDSA-P. The full InChI is InChI=1S/C20H23N5O/c1-15-6-5-7-17(14-15)20-23-22-19(26-20)16(2)24-10-12-25(13-11-24)18-8-3-4-9-21-18/h3-9,14,16H,10-13H2,1-2H3/p+2/t16-/m1/s1.
What are the key properties of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 351.45 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).