3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

C18H20N4O4S — CID 91628106

IUPAC3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCCN(S(=O)(=O)CCOc2ccccc2)C1
InChIInChI=1S/C18H20N4O4S/c19-13-17-18(21-9-8-20-17)26-16-7-4-10-22(14-16)27(23,24)12-11-25-15-5-2-1-3-6-15/h1-3,5-6,8-9,16H,4,7,10-12,14H2
InChIKeyGYGQTBCERZTDPW-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.60
Rot. Bonds7

About 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 91628106) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID91628106
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCCN(S(=O)(=O)CCOc2ccccc2)C1
InChIInChI=1S/C18H20N4O4S/c19-13-17-18(21-9-8-20-17)26-16-7-4-10-22(14-16)27(23,24)12-11-25-15-5-2-1-3-6-15/h1-3,5-6,8-9,16H,4,7,10-12,14H2
InChIKeyGYGQTBCERZTDPW-UHFFFAOYSA-N
XLogP1.60
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (CID 91628106) is 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCCN(S(=O)(=O)CCOc2ccccc2)C1.
What is the InChIKey of 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is GYGQTBCERZTDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c19-13-17-18(21-9-8-20-17)26-16-7-4-10-22(14-16)27(23,24)12-11-25-15-5-2-1-3-6-15/h1-3,5-6,8-9,16H,4,7,10-12,14H2.
What are the key properties of 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 388.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 91628106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).