5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole

C25H25BrN4O3 — CID 171343646

IUPAC5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)o5)CC4)c3)n2)cn1
InChIInChI=1S/C25H25BrN4O3/c1-17-5-6-20(14-27-17)24-28-25(33-29-24)19-3-2-4-21(13-19)31-16-18-9-11-30(12-10-18)15-22-7-8-23(26)32-22/h2-8,13-14,18H,9-12,15-16H2,1H3
InChIKeyNHNZJVAEHOCOHY-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.75
Rot. Bonds7

About 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole

5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 171343646) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID171343646
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Name5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)o5)CC4)c3)n2)cn1
InChIInChI=1S/C25H25BrN4O3/c1-17-5-6-20(14-27-17)24-28-25(33-29-24)19-3-2-4-21(13-19)31-16-18-9-11-30(12-10-18)15-22-7-8-23(26)32-22/h2-8,13-14,18H,9-12,15-16H2,1H3
InChIKeyNHNZJVAEHOCOHY-UHFFFAOYSA-N
XLogP5.75
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole (CID 171343646) is 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)o5)CC4)c3)n2)cn1.
What is the InChIKey of 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is NHNZJVAEHOCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-17-5-6-20(14-27-17)24-28-25(33-29-24)19-3-2-4-21(13-19)31-16-18-9-11-30(12-10-18)15-22-7-8-23(26)32-22/h2-8,13-14,18H,9-12,15-16H2,1H3.
What are the key properties of 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 509.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 171343646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).