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

C22H22N4O3 — CID 649012

IUPAC5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1
InChIInChI=1S/C22H22N4O3/c1-27-18-9-7-17(8-10-18)25-11-13-26(14-12-25)22-20(15-23)24-21(29-22)16-28-19-5-3-2-4-6-19/h2-10H,11-14,16H2,1H3
InChIKeyDMKIBEKULIUQPN-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.46
Rot. Bonds6

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

5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 649012) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
PubChem CID649012
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1
InChIInChI=1S/C22H22N4O3/c1-27-18-9-7-17(8-10-18)25-11-13-26(14-12-25)22-20(15-23)24-21(29-22)16-28-19-5-3-2-4-6-19/h2-10H,11-14,16H2,1H3
InChIKeyDMKIBEKULIUQPN-UHFFFAOYSA-N
XLogP3.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (CID 649012) is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is DMKIBEKULIUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-27-18-9-7-17(8-10-18)25-11-13-26(14-12-25)22-20(15-23)24-21(29-22)16-28-19-5-3-2-4-6-19/h2-10H,11-14,16H2,1H3.
What are the key properties of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 649012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).