methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate

C21H19ClN4O4 — CID 55591678

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1
InChIInChI=1S/C21H19ClN4O4/c1-28-21(27)18(14-5-2-3-6-15(14)22)25-8-10-26(11-9-25)20-16(13-23)24-19(30-20)17-7-4-12-29-17/h2-7,12,18H,8-11H2,1H3
InChIKeyWGNOXVNIAYLZMF-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate (PubChem CID 55591678) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate
PubChem CID55591678
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1
InChIInChI=1S/C21H19ClN4O4/c1-28-21(27)18(14-5-2-3-6-15(14)22)25-8-10-26(11-9-25)20-16(13-23)24-19(30-20)17-7-4-12-29-17/h2-7,12,18H,8-11H2,1H3
InChIKeyWGNOXVNIAYLZMF-UHFFFAOYSA-N
XLogP3.50
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate (CID 55591678) is methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate?
The InChIKey is WGNOXVNIAYLZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-28-21(27)18(14-5-2-3-6-15(14)22)25-8-10-26(11-9-25)20-16(13-23)24-19(30-20)17-7-4-12-29-17/h2-7,12,18H,8-11H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate has a molecular weight of 426.86 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 55591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).