2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile

C19H17N5O3S — CID 133481529

IUPAC2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H17N5O3S/c20-14-16-8-4-5-9-17(16)28(25,26)24-12-10-23(11-13-24)19-21-18(27-22-19)15-6-2-1-3-7-15/h1-9H,10-13H2
InChIKeyQKBHJLZHMBOWKU-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.12
Rot. Bonds4

About 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 133481529) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID133481529
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H17N5O3S/c20-14-16-8-4-5-9-17(16)28(25,26)24-12-10-23(11-13-24)19-21-18(27-22-19)15-6-2-1-3-7-15/h1-9H,10-13H2
InChIKeyQKBHJLZHMBOWKU-UHFFFAOYSA-N
XLogP2.12
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133481509
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86916728
2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 17452952
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110736013

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 133481529) is 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2noc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QKBHJLZHMBOWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c20-14-16-8-4-5-9-17(16)28(25,26)24-12-10-23(11-13-24)19-21-18(27-22-19)15-6-2-1-3-7-15/h1-9H,10-13H2.
What are the key properties of 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 395.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 133481529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).