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

C20H16ClFN4O3S — CID 172898350

IUPAC2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2Cl)oc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H16ClFN4O3S/c21-17-4-2-1-3-16(17)19-24-18(13-23)20(29-19)25-9-11-26(12-10-25)30(27,28)15-7-5-14(22)6-8-15/h1-8H,9-12H2
InChIKeyWTVYOLVIXMUEAF-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.52
Rot. Bonds4

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

2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 172898350) has the molecular formula C20H16ClFN4O3S and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID172898350
Molecular FormulaC20H16ClFN4O3S
Molecular Weight446.89 g/mol
Exact Mass446.06
IUPAC Name2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2Cl)oc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H16ClFN4O3S/c21-17-4-2-1-3-16(17)19-24-18(13-23)20(29-19)25-9-11-26(12-10-25)30(27,28)15-7-5-14(22)6-8-15/h1-8H,9-12H2
InChIKeyWTVYOLVIXMUEAF-UHFFFAOYSA-N
XLogP3.52
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 892116
2-(2-fluorophenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 940212
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
2-(4-fluorophenyl)-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 661055
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898226
2-(2-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-1,3-oxazole-4-carbonitrile
CID 155942976
2-[2-(2-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336647
2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 166597253
2-(2-methoxyphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822634
5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
CID 2139826
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 172898350) is 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is WTVYOLVIXMUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3S/c21-17-4-2-1-3-16(17)19-24-18(13-23)20(29-19)25-9-11-26(12-10-25)30(27,28)15-7-5-14(22)6-8-15/h1-8H,9-12H2.
What are the key properties of 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 446.89 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172898350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).