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

C23H33N7O2 — CID 51136846

IUPAC1-[4-[(2S)-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccc(N4CCN(C)CC4)nc3)no2)CC1
InChIInChI=1S/C23H33N7O2/c1-17(31)28-10-7-19(8-11-28)30-9-3-4-20(30)23-25-22(26-32-23)18-5-6-21(24-16-18)29-14-12-27(2)13-15-29/h5-6,16,19-20H,3-4,7-15H2,1-2H3/t20-/m0/s1
InChIKeyVSHQJGMKHYHWFU-FQEVSTJZSA-N
MW439.56 g/mol
LogP2.03
Rot. Bonds4

About 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

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 (PubChem CID 51136846) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(2S)-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID51136846
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name1-[4-[(2S)-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccc(N4CCN(C)CC4)nc3)no2)CC1
InChIInChI=1S/C23H33N7O2/c1-17(31)28-10-7-19(8-11-28)30-9-3-4-20(30)23-25-22(26-32-23)18-5-6-21(24-16-18)29-14-12-27(2)13-15-29/h5-6,16,19-20H,3-4,7-15H2,1-2H3/t20-/m0/s1
InChIKeyVSHQJGMKHYHWFU-FQEVSTJZSA-N
XLogP2.03
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[4-[2-[3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 75614802
1-[4-[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 75131231
1-[4-[4-[5-(1-cyclohexylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614809
N-[5-[5-[1-(1-acetylpiperidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 75131313
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614858
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614864
1-[2-[3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68690074
5-[5-[(2R)-1-cyclobutylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 162799203
5-(1-cyclohexylpyrrolidin-2-yl)-3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 75131350
5-[5-(1-cyclohexylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
CID 75131458
5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 75614854
1-[4-[(2R)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 95128370

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccc(N4CCN(C)CC4)nc3)no2)CC1.
What is the InChIKey of 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?
The InChIKey is VSHQJGMKHYHWFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-17(31)28-10-7-19(8-11-28)30-9-3-4-20(30)23-25-22(26-32-23)18-5-6-21(24-16-18)29-14-12-27(2)13-15-29/h5-6,16,19-20H,3-4,7-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.56 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51136846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).