5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile

C21H19ClN4O2 — CID 663677

IUPAC5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C21H19ClN4O2/c1-27-19-8-3-2-7-17(19)20-24-18(14-23)21(28-20)26-11-9-25(10-12-26)16-6-4-5-15(22)13-16/h2-8,13H,9-12H2,1H3
InChIKeyXBJOCWCKOSPQTI-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.20
Rot. Bonds4

About 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile

5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 663677) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID663677
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C21H19ClN4O2/c1-27-19-8-3-2-7-17(19)20-24-18(14-23)21(28-20)26-11-9-25(10-12-26)16-6-4-5-15(22)13-16/h2-8,13H,9-12H2,1H3
InChIKeyXBJOCWCKOSPQTI-UHFFFAOYSA-N
XLogP4.20
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 663677) is 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1.
What is the InChIKey of 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is XBJOCWCKOSPQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-27-19-8-3-2-7-17(19)20-24-18(14-23)21(28-20)26-11-9-25(10-12-26)16-6-4-5-15(22)13-16/h2-8,13H,9-12H2,1H3.
What are the key properties of 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 394.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).