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

C22H20ClN3O2 — CID 18822756

IUPAC2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCCCC1
InChIInChI=1S/C22H20ClN3O2/c23-19-7-3-2-6-17(19)15-27-18-10-8-16(9-11-18)21-25-20(14-24)22(28-21)26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-13,15H2
InChIKeyQWECPENSLJXIMX-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.44
Rot. Bonds5

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 18822756) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID18822756
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCCCC1
InChIInChI=1S/C22H20ClN3O2/c23-19-7-3-2-6-17(19)15-27-18-10-8-16(9-11-18)21-25-20(14-24)22(28-21)26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-13,15H2
InChIKeyQWECPENSLJXIMX-UHFFFAOYSA-N
XLogP5.44
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 2003510
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
CID 3585123
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958092
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300085
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699232
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 18822744
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699172
2-(4-fluorophenyl)-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 661055
2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616215
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 18822876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (CID 18822756) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCCCC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is QWECPENSLJXIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-19-7-3-2-6-17(19)15-27-18-10-8-16(9-11-18)21-25-20(14-24)22(28-21)26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-13,15H2.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 393.87 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).