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

C24H23FN4O3S — CID 166597253

IUPAC2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3oc(C4CC4c4cccc(F)c4)nc3C#N)CC2)cc1
InChIInChI=1S/C24H23FN4O3S/c1-16-5-7-19(8-6-16)33(30,31)29-11-9-28(10-12-29)24-22(15-26)27-23(32-24)21-14-20(21)17-3-2-4-18(25)13-17/h2-8,13,20-21H,9-12,14H2,1H3
InChIKeyGVQCQGNCSGMUOH-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.78
Rot. Bonds5

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

2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 166597253) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID166597253
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3oc(C4CC4c4cccc(F)c4)nc3C#N)CC2)cc1
InChIInChI=1S/C24H23FN4O3S/c1-16-5-7-19(8-6-16)33(30,31)29-11-9-28(10-12-29)24-22(15-26)27-23(32-24)21-14-20(21)17-3-2-4-18(25)13-17/h2-8,13,20-21H,9-12,14H2,1H3
InChIKeyGVQCQGNCSGMUOH-UHFFFAOYSA-N
XLogP3.78
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carbonitrile
CID 99806035
2-[2-(3-fluorophenyl)cyclopropyl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 166597248
5-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile
CID 73253923
2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 100829542
2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898350
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 2822709
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898226
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858746
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 166597253) is 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(S(=O)(=O)N2CCN(c3oc(C4CC4c4cccc(F)c4)nc3C#N)CC2)cc1.
What is the InChIKey of 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is GVQCQGNCSGMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-16-5-7-19(8-6-16)33(30,31)29-11-9-28(10-12-29)24-22(15-26)27-23(32-24)21-14-20(21)17-3-2-4-18(25)13-17/h2-8,13,20-21H,9-12,14H2,1H3.
What are the key properties of 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 466.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 166597253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).