[3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone

C27H26N4O3 — CID 171346402

IUPAC[3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(-c2noc(-c3cccc(OCC4CCCN(C(=O)c5ccccc5)C4)c3)n2)cn1
InChIInChI=1S/C27H26N4O3/c1-19-12-13-23(16-28-19)25-29-26(34-30-25)22-10-5-11-24(15-22)33-18-20-7-6-14-31(17-20)27(32)21-8-3-2-4-9-21/h2-5,8-13,15-16,20H,6-7,14,17-18H2,1H3
InChIKeyQWRMNXGOONBATM-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.04
Rot. Bonds6

About [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone

[3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone (PubChem CID 171346402) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone
PubChem CID171346402
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(-c2noc(-c3cccc(OCC4CCCN(C(=O)c5ccccc5)C4)c3)n2)cn1
InChIInChI=1S/C27H26N4O3/c1-19-12-13-23(16-28-19)25-29-26(34-30-25)22-10-5-11-24(15-22)33-18-20-7-6-14-31(17-20)27(32)21-8-3-2-4-9-21/h2-5,8-13,15-16,20H,6-7,14,17-18H2,1H3
InChIKeyQWRMNXGOONBATM-UHFFFAOYSA-N
XLogP5.04
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone (CID 171346402) is [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone is Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(C(=O)c5ccccc5)C4)c3)n2)cn1.
What is the InChIKey of [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is QWRMNXGOONBATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19-12-13-23(16-28-19)25-29-26(34-30-25)22-10-5-11-24(15-22)33-18-20-7-6-14-31(17-20)27(32)21-8-3-2-4-9-21/h2-5,8-13,15-16,20H,6-7,14,17-18H2,1H3.
What are the key properties of [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone?
[3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 454.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 171346402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).