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

C17H19ClN4O2 — CID 713947

IUPAC2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(COc3ccccc3Cl)nc2C#N)CC1
InChIInChI=1S/C17H19ClN4O2/c1-2-21-7-9-22(10-8-21)17-14(11-19)20-16(24-17)12-23-15-6-4-3-5-13(15)18/h3-6H,2,7-10,12H2,1H3
InChIKeyNZXDPWUAXHNJTJ-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.92
Rot. Bonds5

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

2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 713947) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID713947
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(COc3ccccc3Cl)nc2C#N)CC1
InChIInChI=1S/C17H19ClN4O2/c1-2-21-7-9-22(10-8-21)17-14(11-19)20-16(24-17)12-23-15-6-4-3-5-13(15)18/h3-6H,2,7-10,12H2,1H3
InChIKeyNZXDPWUAXHNJTJ-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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Related Compounds

2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 50752836
2-[(2-methylphenoxy)methyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 751009
5-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 942043
5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 17013490
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713910
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 46270735
1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
CID 22300072
5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
CID 18822883
5-(4-benzylpiperidin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1177296
2-(2-methoxyphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822634
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 18822814
1-[4-cyano-2-[(4-fluorophenoxy)methyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 1080230

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (CID 713947) is 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is CCN1CCN(c2oc(COc3ccccc3Cl)nc2C#N)CC1.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is NZXDPWUAXHNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-2-21-7-9-22(10-8-21)17-14(11-19)20-16(24-17)12-23-15-6-4-3-5-13(15)18/h3-6H,2,7-10,12H2,1H3.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[(2-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-[(2-chlorophenoxy)methyl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 713947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).