2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride

C16H18ClN5O2 — CID 66796921

IUPAC2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride
SMILESCl.c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1
InChIInChI=1S/C16H17N5O2.ClH/c1-3-13(10-17-5-1)22-11-12-9-18-7-8-21(12)16-20-15-14(23-16)4-2-6-19-15;/h1-6,10,12,18H,7-9,11H2;1H
InChIKeyZWCUBSOPHPGVRD-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride

2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride (PubChem CID 66796921) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride
PubChem CID66796921
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride
SMILESCl.c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1
InChIInChI=1S/C16H17N5O2.ClH/c1-3-13(10-17-5-1)22-11-12-9-18-7-8-21(12)16-20-15-14(23-16)4-2-6-19-15;/h1-6,10,12,18H,7-9,11H2;1H
InChIKeyZWCUBSOPHPGVRD-UHFFFAOYSA-N
XLogP1.90
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride?
The IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride (CID 66796921) is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride.
What is the SMILES notation for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride?
The canonical SMILES for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride is Cl.c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1.
What is the InChIKey of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride?
The InChIKey is ZWCUBSOPHPGVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2.ClH/c1-3-13(10-17-5-1)22-11-12-9-18-7-8-21(12)16-20-15-14(23-16)4-2-6-19-15;/h1-6,10,12,18H,7-9,11H2;1H.
What are the key properties of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride?
2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride has a molecular weight of 347.81 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[1,3]oxazolo[4,5-b]pyridine;hydrochloride is sourced from PubChem (CID 66796921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).