(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

C20H23Cl2N5O3 — CID 66797032

IUPAC(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1coc(Nc2ccccc2)n1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C20H21N5O3.2ClH/c26-19(18-14-28-20(24-18)23-15-5-2-1-3-6-15)25-10-9-22-11-16(25)13-27-17-7-4-8-21-12-17;;/h1-8,12,14,16,22H,9-11,13H2,(H,23,24);2*1H
InChIKeyPBLDXTUTTFSPFA-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.15
Rot. Bonds6

About (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 66797032) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID66797032
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1coc(Nc2ccccc2)n1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C20H21N5O3.2ClH/c26-19(18-14-28-20(24-18)23-15-5-2-1-3-6-15)25-10-9-22-11-16(25)13-27-17-7-4-8-21-12-17;;/h1-8,12,14,16,22H,9-11,13H2,(H,23,24);2*1H
InChIKeyPBLDXTUTTFSPFA-UHFFFAOYSA-N
XLogP3.15
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (CID 66797032) is (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1coc(Nc2ccccc2)n1)N1CCNCC1COc1cccnc1.
What is the InChIKey of (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is PBLDXTUTTFSPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.2ClH/c26-19(18-14-28-20(24-18)23-15-5-2-1-3-6-15)25-10-9-22-11-16(25)13-27-17-7-4-8-21-12-17;;/h1-8,12,14,16,22H,9-11,13H2,(H,23,24);2*1H.
What are the key properties of (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 452.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 66797032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).