3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C22H27N7O — CID 75614858

IUPAC3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3noc(C4CCCN4Cc4ccncc4)n3)cn2)CC1
InChIInChI=1S/C22H27N7O/c1-27-11-13-28(14-12-27)20-5-4-18(15-24-20)21-25-22(30-26-21)19-3-2-10-29(19)16-17-6-8-23-9-7-17/h4-9,15,19H,2-3,10-14,16H2,1H3
InChIKeyVIMQTKAQOQQQKG-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.62
Rot. Bonds5

About 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 75614858) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID75614858
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3noc(C4CCCN4Cc4ccncc4)n3)cn2)CC1
InChIInChI=1S/C22H27N7O/c1-27-11-13-28(14-12-27)20-5-4-18(15-24-20)21-25-22(30-26-21)19-3-2-10-29(19)16-17-6-8-23-9-7-17/h4-9,15,19H,2-3,10-14,16H2,1H3
InChIKeyVIMQTKAQOQQQKG-UHFFFAOYSA-N
XLogP2.62
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614864
5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 75614854
4-[5-[5-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131199
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
1-[4-[(2S)-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 51136846
3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 51136965
4-[5-[5-[1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131204
4-[5-[5-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131201
5-[(2S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 77086922
5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191859
N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157253

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 75614858) is 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is CN1CCN(c2ccc(-c3noc(C4CCCN4Cc4ccncc4)n3)cn2)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is VIMQTKAQOQQQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-27-11-13-28(14-12-27)20-5-4-18(15-24-20)21-25-22(30-26-21)19-3-2-10-29(19)16-17-6-8-23-9-7-17/h4-9,15,19H,2-3,10-14,16H2,1H3.
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 405.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75614858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).