5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile

C22H22N4O4S — CID 171336651

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C22H22N4O4S/c1-2-29-18-10-8-17(9-11-18)21-24-20(16-23)22(30-21)25-12-14-26(15-13-25)31(27,28)19-6-4-3-5-7-19/h3-11H,2,12-15H2,1H3
InChIKeyYLAZDXOTRMKWJA-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.12
Rot. Bonds6

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 171336651) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID171336651
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C22H22N4O4S/c1-2-29-18-10-8-17(9-11-18)21-24-20(16-23)22(30-21)25-12-14-26(15-13-25)31(27,28)19-6-4-3-5-7-19/h3-11H,2,12-15H2,1H3
InChIKeyYLAZDXOTRMKWJA-UHFFFAOYSA-N
XLogP3.12
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 2003510
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858746
5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carbonitrile
CID 99806035
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171320932
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 171336651) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile is CCOc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is YLAZDXOTRMKWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-29-18-10-8-17(9-11-18)21-24-20(16-23)22(30-21)25-12-14-26(15-13-25)31(27,28)19-6-4-3-5-7-19/h3-11H,2,12-15H2,1H3.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 438.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171336651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).