3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile

C19H18Cl2N4OS — CID 166963314

IUPAC3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3(CCCO3)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N4OS/c20-13-3-1-4-15(17(13)21)27-18-14(11-22)24-16(12-23-18)25-8-6-19(7-9-25)5-2-10-26-19/h1,3-4,12H,2,5-10H2
InChIKeyLQPMHLDNRLJMBS-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.96
Rot. Bonds3

About 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile

3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile (PubChem CID 166963314) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile
PubChem CID166963314
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3(CCCO3)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N4OS/c20-13-3-1-4-15(17(13)21)27-18-14(11-22)24-16(12-23-18)25-8-6-19(7-9-25)5-2-10-26-19/h1,3-4,12H,2,5-10H2
InChIKeyLQPMHLDNRLJMBS-UHFFFAOYSA-N
XLogP4.96
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile?
The IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile (CID 166963314) is 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile is N#Cc1nc(N2CCC3(CCCO3)CC2)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile?
The InChIKey is LQPMHLDNRLJMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c20-13-3-1-4-15(17(13)21)27-18-14(11-22)24-16(12-23-18)25-8-6-19(7-9-25)5-2-10-26-19/h1,3-4,12H,2,5-10H2.
What are the key properties of 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile?
3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile has a molecular weight of 421.35 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 166963314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).