3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole

C18H20N6O — CID 40897910

IUPAC3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccccc2)no1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N6O/c1-14(17-21-16(22-25-17)15-6-3-2-4-7-15)23-10-12-24(13-11-23)18-19-8-5-9-20-18/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyYPGBMBSASZYQAQ-AWEZNQCLSA-N
MW336.40 g/mol
LogP2.41
Rot. Bonds4

About 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole

3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 40897910) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID40897910
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccccc2)no1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N6O/c1-14(17-21-16(22-25-17)15-6-3-2-4-7-15)23-10-12-24(13-11-23)18-19-8-5-9-20-18/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyYPGBMBSASZYQAQ-AWEZNQCLSA-N
XLogP2.41
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56584811
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
2,6-dimethyl-4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 47012753
5-[(1R)-1-(4-methoxypiperidin-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 94513017
3-phenyl-5-[1-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55703237
1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111489338
3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 120503166
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119857144
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole (CID 40897910) is 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole is C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is YPGBMBSASZYQAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O/c1-14(17-21-16(22-25-17)15-6-3-2-4-7-15)23-10-12-24(13-11-23)18-19-8-5-9-20-18/h2-9,14H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 336.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 40897910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).