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

C24H30N6O3S — CID 75614864

IUPAC3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3noc(C4CCCN4Cc4ccc(S(C)(=O)=O)cc4)n3)cn2)CC1
InChIInChI=1S/C24H30N6O3S/c1-28-12-14-29(15-13-28)22-10-7-19(16-25-22)23-26-24(33-27-23)21-4-3-11-30(21)17-18-5-8-20(9-6-18)34(2,31)32/h5-10,16,21H,3-4,11-15,17H2,1-2H3
InChIKeyAGIKYIZIBSLBGP-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.62
Rot. Bonds6

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

3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 75614864) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID75614864
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3noc(C4CCCN4Cc4ccc(S(C)(=O)=O)cc4)n3)cn2)CC1
InChIInChI=1S/C24H30N6O3S/c1-28-12-14-29(15-13-28)22-10-7-19(16-25-22)23-26-24(33-27-23)21-4-3-11-30(21)17-18-5-8-20(9-6-18)34(2,31)32/h5-10,16,21H,3-4,11-15,17H2,1-2H3
InChIKeyAGIKYIZIBSLBGP-UHFFFAOYSA-N
XLogP2.62
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614858
1-[4-[4-[5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614838
4-[5-[5-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131199
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-[(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
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
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163060423
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
3-(6-cyclohexyloxy-3-pyridinyl)-5-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131281
1-[4-[4-[5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614823
N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 75614864) is 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole is CN1CCN(c2ccc(-c3noc(C4CCCN4Cc4ccc(S(C)(=O)=O)cc4)n3)cn2)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is AGIKYIZIBSLBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-28-12-14-29(15-13-28)22-10-7-19(16-25-22)23-26-24(33-27-23)21-4-3-11-30(21)17-18-5-8-20(9-6-18)34(2,31)32/h5-10,16,21H,3-4,11-15,17H2,1-2H3.
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 482.61 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75614864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).