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

C22H21ClN4O2 — CID 661392

IUPAC5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21ClN4O2/c23-18-6-8-19(9-7-18)28-16-21-25-20(14-24)22(29-21)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2
InChIKeyRBKZYTXTMPMNKQ-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.10
Rot. Bonds6

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

5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 661392) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID661392
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21ClN4O2/c23-18-6-8-19(9-7-18)28-16-21-25-20(14-24)22(29-21)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2
InChIKeyRBKZYTXTMPMNKQ-UHFFFAOYSA-N
XLogP4.10
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 661392) is 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is RBKZYTXTMPMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-18-6-8-19(9-7-18)28-16-21-25-20(14-24)22(29-21)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 408.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).