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

C21H21ClN4O3 — CID 50752836

IUPAC2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)CC1
InChIInChI=1S/C21H21ClN4O3/c1-2-25-9-11-26(12-10-25)21-17(13-23)24-20(29-21)19-8-7-15(28-19)14-27-18-6-4-3-5-16(18)22/h3-8H,2,9-12,14H2,1H3
InChIKeyJSSRWIBCNFWJLD-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.18
Rot. Bonds6

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

2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 50752836) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID50752836
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)CC1
InChIInChI=1S/C21H21ClN4O3/c1-2-25-9-11-26(12-10-25)21-17(13-23)24-20(29-21)19-8-7-15(28-19)14-27-18-6-4-3-5-16(18)22/h3-8H,2,9-12,14H2,1H3
InChIKeyJSSRWIBCNFWJLD-UHFFFAOYSA-N
XLogP4.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (CID 50752836) is 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is CCN1CCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)CC1.
What is the InChIKey of 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is JSSRWIBCNFWJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-2-25-9-11-26(12-10-25)21-17(13-23)24-20(29-21)19-8-7-15(28-19)14-27-18-6-4-3-5-16(18)22/h3-8H,2,9-12,14H2,1H3.
What are the key properties of 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 412.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 50752836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).