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

C19H23N6O+ — CID 8595357

IUPAC2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@@H](C)[NH+]3CCN(c4ncccn4)CC3)o2)c1
InChIInChI=1S/C19H22N6O/c1-14-5-3-6-16(13-14)18-23-22-17(26-18)15(2)24-9-11-25(12-10-24)19-20-7-4-8-21-19/h3-8,13,15H,9-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyNVXABUZDNMVIEV-OAHLLOKOSA-O
MW351.43 g/mol
LogP1.30
Rot. Bonds4

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

2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 8595357) has the molecular formula C19H23N6O+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID8595357
Molecular FormulaC19H23N6O+
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@@H](C)[NH+]3CCN(c4ncccn4)CC3)o2)c1
InChIInChI=1S/C19H22N6O/c1-14-5-3-6-16(13-14)18-23-22-17(26-18)15(2)24-9-11-25(12-10-24)19-20-7-4-8-21-19/h3-8,13,15H,9-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyNVXABUZDNMVIEV-OAHLLOKOSA-O
XLogP1.30
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 8615854
ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 8544399
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
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
2-(3-methylphenyl)-5-[1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 17396975
2-[(1S)-1-(2,5-dichlorophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7997692
[4-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-phenylmethanone
CID 8597061
2-(3-methylphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 872987
[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640784

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole (CID 8595357) is 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@@H](C)[NH+]3CCN(c4ncccn4)CC3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is NVXABUZDNMVIEV-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H22N6O/c1-14-5-3-6-16(13-14)18-23-22-17(26-18)15(2)24-9-11-25(12-10-24)19-20-7-4-8-21-19/h3-8,13,15H,9-12H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 351.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8595357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).