2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile

C22H23ClN4O2S — CID 51699289

IUPAC2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1cccs1)N1CCCCC1
InChIInChI=1S/C22H23ClN4O2S/c23-16-6-8-17(9-7-16)28-15-21-26-18(13-24)22(29-21)25-14-19(20-5-4-12-30-20)27-10-2-1-3-11-27/h4-9,12,19,25H,1-3,10-11,14-15H2/t19-/m1/s1
InChIKeyCKKDBZCUEXCCPG-LJQANCHMSA-N
MW442.97 g/mol
LogP5.48
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile

2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 51699289) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
PubChem CID51699289
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1cccs1)N1CCCCC1
InChIInChI=1S/C22H23ClN4O2S/c23-16-6-8-17(9-7-16)28-15-21-26-18(13-24)22(29-21)25-14-19(20-5-4-12-30-20)27-10-2-1-3-11-27/h4-9,12,19,25H,1-3,10-11,14-15H2/t19-/m1/s1
InChIKeyCKKDBZCUEXCCPG-LJQANCHMSA-N
XLogP5.48
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180
5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
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-chlorophenoxy)methyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699336
2-[(4-chlorophenoxy)methyl]-5-[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300073
2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699251
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699252
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300085
2-pyridin-3-yl-5-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699426
2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299786
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 51699289) is 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1cccs1)N1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is CKKDBZCUEXCCPG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c23-16-6-8-17(9-7-16)28-15-21-26-18(13-24)22(29-21)25-14-19(20-5-4-12-30-20)27-10-2-1-3-11-27/h4-9,12,19,25H,1-3,10-11,14-15H2/t19-/m1/s1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 442.97 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51699289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).