2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

C22H18ClFN4O3S — CID 171336725

IUPAC2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C=Cc2ccc(Cl)cc2)oc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H18ClFN4O3S/c23-17-8-5-16(6-9-17)7-10-21-26-19(15-25)22(31-21)27-11-13-28(14-12-27)32(29,30)20-4-2-1-3-18(20)24/h1-10H,11-14H2
InChIKeyKDWBYJHJAREVDQ-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.02
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 171336725) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID171336725
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C=Cc2ccc(Cl)cc2)oc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H18ClFN4O3S/c23-17-8-5-16(6-9-17)7-10-21-26-19(15-25)22(31-21)27-11-13-28(14-12-27)32(29,30)20-4-2-1-3-18(20)24/h1-10H,11-14H2
InChIKeyKDWBYJHJAREVDQ-UHFFFAOYSA-N
XLogP4.02
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336647
5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 171336540
5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 171686389
5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647251
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171320932
2-[2-(4-chlorophenyl)ethenyl]-5-[4-(cyclohexanecarbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336723
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898226
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
5-morpholin-4-yl-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 2963497
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647355
2-[(E)-2-(2-chlorophenyl)ethenyl]-5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647377
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647305

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 171336725) is 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(C=Cc2ccc(Cl)cc2)oc1N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is KDWBYJHJAREVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c23-17-8-5-16(6-9-17)7-10-21-26-19(15-25)22(31-21)27-11-13-28(14-12-27)32(29,30)20-4-2-1-3-18(20)24/h1-10H,11-14H2.
What are the key properties of 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 472.93 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171336725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).