5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile

C28H25ClN4O2 — CID 3585123

IUPAC5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H25ClN4O2/c29-24-10-6-22(7-11-24)20-34-25-12-8-23(9-13-25)27-31-26(18-30)28(35-27)33-16-14-32(15-17-33)19-21-4-2-1-3-5-21/h1-13H,14-17,19-20H2
InChIKeyZAYFTWJRNZWNQL-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.77
Rot. Bonds7

About 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile

5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 3585123) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
PubChem CID3585123
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H25ClN4O2/c29-24-10-6-22(7-11-24)20-34-25-12-8-23(9-13-25)27-31-26(18-30)28(35-27)33-16-14-32(15-17-33)19-21-4-2-1-3-5-21/h1-13H,14-17,19-20H2
InChIKeyZAYFTWJRNZWNQL-UHFFFAOYSA-N
XLogP5.77
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 18822876
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 2003510
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646174
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
2-(4-chlorophenyl)-5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6462696
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958092
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 35674820

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile (CID 3585123) is 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is ZAYFTWJRNZWNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c29-24-10-6-22(7-11-24)20-34-25-12-8-23(9-13-25)27-31-26(18-30)28(35-27)33-16-14-32(15-17-33)19-21-4-2-1-3-5-21/h1-13H,14-17,19-20H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 484.99 g/mol, XLogP of 5.77, 7 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-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3585123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).