2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile

C17H19ClN4O2 — CID 713954

IUPAC2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1
InChIInChI=1S/C17H19ClN4O2/c1-2-21-7-9-22(10-8-21)17-15(11-19)20-16(24-17)12-23-14-5-3-13(18)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyCAJWBBWNGAOZPI-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.92
Rot. Bonds5

About 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile

2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 713954) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID713954
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1
InChIInChI=1S/C17H19ClN4O2/c1-2-21-7-9-22(10-8-21)17-15(11-19)20-16(24-17)12-23-14-5-3-13(18)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyCAJWBBWNGAOZPI-UHFFFAOYSA-N
XLogP2.92
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (CID 713954) is 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is CCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is CAJWBBWNGAOZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-2-21-7-9-22(10-8-21)17-15(11-19)20-16(24-17)12-23-14-5-3-13(18)4-6-14/h3-6H,2,7-10,12H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 346.82 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 713954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).