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

C15H17N5O3S — CID 86916728

IUPAC2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1noc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1
InChIInChI=1S/C15H17N5O3S/c1-12-17-15(23-18-12)11-19-6-8-20(9-7-19)24(21,22)14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChIKeyNDYUDSLVTIUZFJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.76
Rot. Bonds4

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

2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 86916728) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID86916728
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1noc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1
InChIInChI=1S/C15H17N5O3S/c1-12-17-15(23-18-12)11-19-6-8-20(9-7-19)24(21,22)14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChIKeyNDYUDSLVTIUZFJ-UHFFFAOYSA-N
XLogP0.76
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
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2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
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2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
3-methyl-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 163350275
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 24585756
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310
2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 133481529
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 86916728) is 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1noc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NDYUDSLVTIUZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-12-17-15(23-18-12)11-19-6-8-20(9-7-19)24(21,22)14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3.
What are the key properties of 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 347.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 86916728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).